4-Chlorobenzyl carbamimidothioate
Basic information
- CAS
46124-27-0- Standard SMILES
N=C(N)SCc1ccc(Cl)cc1- InChIKey
YOCWIHYZDHPSHD-UHFFFAOYSA-N- Molecular formula
- C8H9ClN2S
- Average molar mass
- 200.69 g/mol
- Monoisotopic mass
- 200.0174972
Overview
has antibacterial activity; do not confuse with MP265 GnRH cpd
Names & identifiers
- Preferred name
- 4-Chlorobenzyl carbamimidothioate
- IUPAC
- (4-chlorophenyl)methyl carbamimidothioate
- English name
- 4-chlorobenzyl imidothiocarbamate
- Molecular formula
- C8H9ClN2S
- Molecular weight
- 200.69
Names & synonyms
4-chlorobenzyl carbamimidothioateRefChem:16930046124-27-0p-Chlorobenzylpseudothiuronium(4-chlorophenyl)methyl carbamimidothioatep-Chlorobenzylpseudothiuronium [MI]UNII-3EJT87W36D2-(P-Chlorobenzyl)-2-thiopseudourea3EJT87W36D{[(4-chlorophenyl)methyl]sulfanyl}methanimidamideCarbamimidothioic acid (4-chlorophenyl)methyl ester[(4-chlorophenyl)methyl]thiocarboxamidine
Show more names
Carbamimidothioic acid, (4-chlorophenyl)methyl ester
s-(4-chlorobenzyl)isothioureacarbamimidothioic acid, (4-chlorophenyl)methyl ester, hydrochlorideCHEMBL12243124-chlorobenzyl imidothiocarbamate hydrochlorideF90SCHEMBL3321590CHEMBL12290974-Chlorobenzyl imidothiocarbamate
Database identifiers
- CAS
46124-27-0、544-47-8- PubChem CID
- 68343
- DTXSID
DTXSID20196737- ChEMBL
CHEMBL1224312、CHEMBL1229097- UNII
- 3EJT87W36D
- Nikkaji
- J2.069.675C
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 75.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Melting point
- 141 · 141-143 °C(Solv: ethanol (64-17-5))
- Boiling point
- 315.9 · 315.9±44.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 8.66 · 8.66±0.40(Predicted)
- FDA UNII
- 3 EJT87W36D · 3EJT87W36D
Chemistry & industry
Upstream & downstream products
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Related reactions
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Compound notes
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