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2114-02-5 molecular structure
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carbamimidoylthiourea

ChemBase ID: 85708
Molecular Formular: C2H6N4S
Molecular Mass: 118.16084
Monoisotopic Mass: 118.03131721
SMILES and InChIs

SMILES:
N(C(=N)N)C(=S)N
Canonical SMILES:
NC(=N)NC(=S)N
InChI:
InChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
InChIKey:
OKGXJRGLYVRVNE-UHFFFAOYSA-N

Cite this record

CBID:85708 http://www.chembase.cn/molecule-85708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
carbamimidoylthiourea
IUPAC Traditional name
guanylthiourea
Synonyms
AMIDINOTHIOUREA
Amidinothiourea
2-Imino-4-thiobiuret
Guanylthiourea
2-Imino-4-thiobiuret
N-Amidinothiourea
[(aminocarbothioyl)amino]methanimidamide
脒基硫脲
2-亚氨基-4-硫化缩二脲
脒基硫脲
CAS Number
2114-02-5
2114-05-5
EC Number
218-308-0
MDL Number
MFCD00014472
Beilstein Number
1756620
PubChem SID
24860249
162072824
PubChem CID
2724563

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.784931  H Acceptors
H Donor LogD (pH = 5.5) -3.1472301 
LogD (pH = 7.4) -2.542353  Log P -0.7490733 
Molar Refractivity 41.9702 cm3 Polarizability 11.999893 Å3
Polar Surface Area 87.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160-168°C expand Show data source
171-173 °C(lit.) expand Show data source
172°C expand Show data source
RTECS
YR8250000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-63 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H361-H302 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H-P330-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
H2NC(=NH)NHCSNH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05221547 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 334677 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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