Home > Compound List > Compound details
6610-29-3 molecular structure
click picture or here to close

1-amino-3-methylthiourea

ChemBase ID: 52510
Molecular Formular: C2H7N3S
Molecular Mass: 105.16208
Monoisotopic Mass: 105.03606824
SMILES and InChIs

SMILES:
NNC(=S)NC
Canonical SMILES:
CNC(=S)NN
InChI:
InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)
InChIKey:
PTVZQOAHCSKAAS-UHFFFAOYSA-N

Cite this record

CBID:52510 http://www.chembase.cn/molecule-52510.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-3-methylthiourea
3-amino-1-methylthiourea
IUPAC Traditional name
1-amino-3-methylthiourea
3-amino-1-methylthiourea
Synonyms
4-Methyl-3-thiosemicarbazide
4-Methyl-3-thiosemicarbazide
4-METHYLTHIOSEMICARBAZIDE
4-甲基氨基硫脲
4-甲基-3-硫代氨基脲
CAS Number
6610-29-3
EC Number
229-563-2
MDL Number
MFCD00007617
Beilstein Number
605575
PubChem SID
162057273
24847939
PubChem CID
2723853

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.103871  H Acceptors
H Donor LogD (pH = 5.5) -0.5563856 
LogD (pH = 7.4) -0.54688644  Log P -0.5467639 
Molar Refractivity 30.5143 cm3 Polarizability 11.550863 Å3
Polar Surface Area 50.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135-138 °C(lit.) expand Show data source
135-138°C expand Show data source
137°C expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
MV1407370 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
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
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
28 expand Show data source
R:28 expand Show data source
Safety Statements
20-28-36/37-45-60 expand Show data source
45 expand Show data source
S:28-29-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
P264-P301 + P310 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 2811 6.1/PG 2 expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3NHCSNHNH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202163 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 130060 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle