S-(3,4-dichlorobenzyl)isothiourea

HCID 348494

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Basic information

CAS: 22297-13-8
Standard SMILES: N=C(N)SCc1ccc(Cl)c(Cl)c1
InChIKey: LZTCFLDZLBOLDW-UHFFFAOYSA-N
Molecular formula: C8H8Cl2N2S
Average molar mass: 235.13 g/mol
Monoisotopic mass: 233.9785248

Names & identifiers

Preferred name: S-(3,4-dichlorobenzyl)isothiourea
IUPAC: (3,4-dichlorophenyl)methyl carbamimidothioate

Names & synonyms

22297-13-8s-(3,4-dichlorobenzyl)isothioureaDTXSID10324845RefChem:379430DTXCID902759623,4-Dichlorobenzyl Carbamimidothioate(3,4-dichlorophenyl)methyl carbamimidothioateMreB inhibitor A22{[(3,4-dichlorophenyl)methyl]sulfanyl}methanimidamideCHEMBL1224484s-(3,4-dichlorobenzyl) isothiourea[[(3,4-Dichlorophenyl)methyl]sulfanyl]methanimidamide

Show more names

Maybridge1_006991Probes1_000199Probes2_000095J9ZA892FYXCBDivE_010910SCHEMBL3771762Carbamimidothioic acid, (3,4-dichlorophenyl)methyl esterCHEMBL1229059

Database identifiers

CAS: 22297-13-8
PubChem CID: 348494
DTXSID: DTXSID10324845
ChEMBL: CHEMBL1224484、CHEMBL1229059
UNII: J9ZA892FYX
Nikkaji: J1.858.858G

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 75.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 189

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