Basic information
- CAS
621-85-2- Standard SMILES
N=C(N)SCc1ccccc1- InChIKey
GTRLQRHWPXEBLF-UHFFFAOYSA-N- Molecular formula
- C8H10N2S
- Average molar mass
- 166.25 g/mol
- Monoisotopic mass
- 166.05646932
Names & identifiers
- Preferred name
- Benzyl Carbamimidothioate
- IUPAC
- benzyl carbamimidothioate
- English name
- BENZYLISOTHIOUREA
- Molecular formula
- C8H10N2S
- Molecular weight
- 166.24
Names & synonyms
benzyl carbamimidothioateRefChem:1079470S-Benzylthioureas-benzylisothioureaBenzylisothiourea621-85-22-Benzyl-2-thiopseudoureaBenzylthiopseudoureaCarbamimidothioic acid, phenylmethyl ester(benzylsulfanyl)methanimidamidePseudourea, 2-benzyl-2-thio-4-06-00-02681 (Beilstein Handbook Reference)
Show more names
CHEMBL505665N844GJ98J2NSC-229296Benzyl imidothiocarbamateCARBAMIMIDOTHIOIC ACID, PHENYLMETHYL ESTER, HYDROCHLORIDE2-Benzyl-isothioureaBRN 0742882UNII-N844GJ98J2
Database identifiers
- CAS
621-85-2- PubChem CID
- 5138
- DTXSID
DTXSID10211160- ChEMBL
CHEMBL505665- UNII
- N844GJ98J2
- Nikkaji
- J60.259K
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 75.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 130
Physicochemical properties
- FDA UNII
- 844 GJ98J2 · N844GJ98J2
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
2 records
Compound notes
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