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62-56-6 molecular structure
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thiourea

ChemBase ID: 103556
Molecular Formular: CH4N2S
Molecular Mass: 76.12086
Monoisotopic Mass: 76.00951914
SMILES and InChIs

SMILES:
NC(=S)N
Canonical SMILES:
NC(=S)N
InChI:
InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
InChIKey:
UMGDCJDMYOKAJW-UHFFFAOYSA-N

Cite this record

CBID:103556 http://www.chembase.cn/molecule-103556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thiourea
IUPAC Traditional name
thion
THU
thiourea
Synonyms
Thiocarbamide
Sulfourea
Thiourea
THIOUREA
Thiourea, ACS
THIOUREA, ACS
硫代尿素
硫脲
硫脲, ACS
CAS Number
62-56-6
EC Number
200-543-5
MDL Number
MFCD00008067
Beilstein Number
605327
Merck Index
149367
PubChem SID
24900549
24889147
162090703
24900482
24860463
PubChem CID
2723790
CHEBI ID
36946
CHEMBL
260876
Chemspider ID
2005981
KEGG ID
C14415
Unique Ingredient Identifier
GYV9AM2QAG
Wikipedia Title
Thiourea

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.2173395  H Acceptors
H Donor LogD (pH = 5.5) -0.47396427 
LogD (pH = 7.4) -0.47396427  Log P -0.47396427 
Molar Refractivity 21.1335 cm3 Polarizability 8.27845 Å3
Polar Surface Area 52.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
14.2 g/100ml (25°C) in water expand Show data source
H2O: passes test expand Show data source
Apperance
Crystalline expand Show data source
white solid expand Show data source
Melting Point
170-176 °C expand Show data source
170-176 °C(lit.) expand Show data source
171 - 184 °C expand Show data source
172-178°C expand Show data source
174-177 °C expand Show data source
175-178°C expand Show data source
182°C expand Show data source
Boiling Point
decomposes expand Show data source
Density
1.405 expand Show data source
1.405 g/ml expand Show data source
1.405 kg/m3 at 20 °C expand Show data source
Vapor Pressure
9.975E-8 hPa at 20 °C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
YU2800000 expand Show data source
European Hazard Symbols
Carc. Cat. 3 expand Show data source
Dangerous for the environment (N) expand Show data source
Harmful (Xn) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Repr. Cat. 3 expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
3077 expand Show data source
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
22-40-51/53-63 expand Show data source
63-22-40-51/53 expand Show data source
R:22-40-51/53-63 expand Show data source
R22, R40, R51/53, R63 expand Show data source
Safety Statements
36/37-61 expand Show data source
S:61-36/37 expand Show data source
S2, S36/37, S61 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
EU Index
612-082-00-0 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
NFPA704
NFPA 704 diagram
1
3
0
expand Show data source
GHS Hazard statements
H302-H351-H361d-H411 expand Show data source
H351-H361-H302-H411 expand Show data source
H351-H361-H302-H411-H401 expand Show data source
GHS Precautionary statements
P273-P281 expand Show data source
P280H-P273 expand Show data source
P281-P273-P301+P312-P308+P313-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Gene Information
mouse ... Ephx2(13850) expand Show data source
Purity
≥99% expand Show data source
≥99.0% expand Show data source
≥98.0% expand Show data source
≥98.5% expand Show data source
≥99% expand Show data source
≥99.0% expand Show data source
99% expand Show data source
99% min. expand Show data source
Grade
ACS expand Show data source
ACS reagent expand Show data source
JIS special grade expand Show data source
puriss. expand Show data source
puriss. p.a. expand Show data source
Reag. Ph. Eur. expand Show data source
REAGENT expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.1% (as SO4) expand Show data source
Cation Traces
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤10 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
sulfate (SO42-): ≤100 mg/kg expand Show data source
Loss on Drying
≤0.5% loss on drying expand Show data source
≤0.5% loss on drying, 105°C, 2h expand Show data source
Linear Formula
NH2CSNH2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Sigma Aldrich - 33717 external link
Application
Chaotropic agent; strong denaturant. Increases solubility and recovery of proteins
Sigma Aldrich - 88810 external link
Application
Chaotropic agent; strong denaturant. Increases solubility and recovery of proteins
Sigma Aldrich - T8656 external link
Application
离液剂;强变性剂。增加蛋白质的溶解性和回收率
包装
50, 100, 500 g in poly bottle
Sigma Aldrich - 16217 external link
Application
Chaotropic agent; strong denaturant. Increases solubility and recovery of proteins
Sigma Aldrich - 30-1940 external link
Application
Chaotropic agent; strong denaturant. Increases solubility and recovery of proteins
Sigma Aldrich - T7875 external link
Application
离液剂;强变性剂。增加蛋白质的溶解性和回收率
包装
1 kg in poly bottle
5 kg in poly drum
5, 100, 500 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC
Sigma Aldrich - T33553 external link
Application
Chaotropic agent; strong denaturant. Increases solubility and recovery of proteins
MP Biomedicals - 02152133 external link
Purity: 99+%
Crystalline
MP Biomedicals - 02152588 external link
ACS Reagent Grade
Purity: ≥99.0%

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reagent for the conversion of alkyl halides to thiols by base hydrolysis of the isothiouronium salts; see also N-Acetylthiourea, B21198. Cleavage of isothiouronium salts with base and alkylation of the resulting thiolate has been used as a convenient synthesis of unsymmetrical sulfides: Synth. Commun., 14, 209 (1984).
  • • Epoxides are converted to episulfides: J. Org. Chem., 26, 3467 (1961). The 2,3-epoxy alcohols resulting from the Sharpless enantioselective epoxidation can be converted to the corresponding episulfides with retention at both centers, using Ti(O-i-Pr)4 as mediator: J. Org. Chem., 53, 4114 (1988).
  • • Widely used in heterocyclic syntheses, e.g. of thiazoles and pyrimidines.
  • • Has been used in a convenient synthesis of isothiocyanates from oximes via the nitrile oxide: Tetrahedron Lett., 34, 8283 (1993); see also Benzaldoxime, A12053:
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PATENTS

PATENTS

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INTERNET

INTERNET

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