Basic information
- CAS
946-50-9- Standard SMILES
N=C(N)SCc1ccc([N+](=O)[O-])cc1- InChIKey
YNTWTDHRYRBPOL-UHFFFAOYSA-N- Molecular formula
- C8H9N3O2S
- Average molar mass
- 211.24 g/mol
- Monoisotopic mass
- 211.04154771
Names & identifiers
- Preferred name
- (4-Nitrophenyl)methyl carbamimidothioate
- IUPAC
- (4-nitrophenyl)methyl carbamimidothioate
- English name
- 2-(4-Nitro-benzyl)-isothiourea
- Molecular formula
- C8H9N3O2S
- Molecular weight
- 211.24
Names & synonyms
4-nitrobenzyl carbamimidothioate946-50-9(4-nitrophenyl)methyl carbamimidothioatecarbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrobromideCHEMBL12243962-(4-nitrobenzyl)isothiourea2-[(4-nitrophenyl)methyl]isothiourea{[(4-nitrophenyl)methyl]sulfanyl}methanimidamideAR4R6VK6F2CBDivE_0022134-nitrobenzylcarbamimidothioateSCHEMBL1708732
Show more names
Carbamimidothioic acid, (4-nitrophenyl)methyl ester
CHEMBL12291072-(4-Nitro-benzyl)-isothioureaALBB-023123BDBM50325546AKOS000649451[(4-nitrophenyl)methyl]thiocarboxamidineNCGC00341369-01PD188255
Database identifiers
- CAS
946-50-9- PubChem CID
- 78063
- ChEMBL
CHEMBL1224396、CHEMBL1229107- UNII
- AR4R6VK6F2
- Nikkaji
- J1.346.099J
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Boiling point
- 387.7 · 387.7±44.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 8.46 · 8.46±0.40(Predicted)
Chemistry & industry
Suppliers2 total
Alinda Chemical Ltd.+7 (495) 672-17-08 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
1 records
Compound notes
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