Basic information
- CAS
13431-41-9- Standard SMILES
NNC(=S)NCc1ccccc1- InChIKey
ZTRUHAVBRPABTK-UHFFFAOYSA-N- Molecular formula
- C8H11N3S
- Average molar mass
- 181.26 g/mol
- Monoisotopic mass
- 181.06736835
Names & identifiers
- Preferred name
- 3-Amino-1-benzylthiourea
- IUPAC
- 1-amino-3-benzylthiourea
- English name
- 4-Benzyl-3-thiosemicarbazide
- Molecular formula
- C8H11N3S
- Molecular weight
- 181.26
Names & synonyms
3-amino-1-benzylthioureaRefChem:496790673-544-513431-41-94-Benzyl-3-thiosemicarbazideN-benzylhydrazinecarbothioamide1-amino-3-benzylthiourea4-BenzylthiosemicarbazideMFCD00025145Hydrazinecarbothioamide, N-(phenylmethyl)-1-amino-3-(phenylmethyl)thioureaSCHEMBL457957
Show more names
AKOS BBS-000005734-BENZYLTHIOSEMICARBAZONE4-BENZYL-3-THIOSEMICARBAZIDE, 98+%
N-benzylhydrazine carbothioamideDTXSID80158639NSC 263514SB86042NCGC00246145-01hydrazino[benzylamino]methane-1-thione1-Amino-3-benzyl-thioureaHydrazineca
Database identifiers
- CAS
13431-41-9- PubChem CID
- 737135
- DTXSID
DTXSID80158639- ChEMBL
CHEMBL1584244- EC Number
- 673-544-5
- Nikkaji
- J993.248H
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 82.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
Solubility13.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 128 °C · 128 °C
- Boiling point
- 320.4 · 320.4±35.0 °C(Predicted)
- Density
- 1.22 · 1.220±0.06 g/cm3(Predicted)
- pka
- 10.71 · 10.71±0.70(Predicted)
- Water Solubility
- Insoluble in water.
- BRN
- 2096431 · 2096431
- CAS DataBase Reference
- 13431 · 13431-41-9(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312a-P330-P501a
- Risk Statements
- 22 · 22
- Safety Statements
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 2811
- hs_code
- 29309090
- risk_code
- 22
- Signal word
- Danger
- Symbol(GHS)
- GHS07
- safety_code
- 36
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312a-P330-P501a
Chemistry & industry
Applications
Uses4-Benzyl-3-thiosemicarbazide is used as a pharmaceutical intermediate.
Suppliers38 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
焦作沃恩生物科技有限责任公司0391-3702345 18739121806
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
山东李比希生物医药科技有限公司17866677155 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
山东李比希生物医药科技有限公司
Related reactions
22 records
Compound notes
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