3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide

C15H13ClN2O2S — CID 56697396

IUPAC3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1CO)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O2S/c16-12-6-3-5-10(8-12)14(20)18-15(21)17-13-7-2-1-4-11(13)9-19/h1-8,19H,9H2,(H2,17,18,20,21)
InChIKeyJAXKJBALHXIHOQ-UHFFFAOYSA-N
MW320.80 g/mol
LogP2.96
Rot. Bonds3

About 3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide

3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide (PubChem CID 56697396) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide
PubChem CID56697396
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1CO)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O2S/c16-12-6-3-5-10(8-12)14(20)18-15(21)17-13-7-2-1-4-11(13)9-19/h1-8,19H,9H2,(H2,17,18,20,21)
InChIKeyJAXKJBALHXIHOQ-UHFFFAOYSA-N
XLogP2.96
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
CID 21314078
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 881340
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide
CID 884998
1-(3-chlorophenyl)-3-[2-(hydroxymethyl)phenyl]urea
CID 4169533
3,5-dichloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17133732
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 4941739
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781
N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide
CID 21314057

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide (CID 56697396) is 3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1CO)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is JAXKJBALHXIHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c16-12-6-3-5-10(8-12)14(20)18-15(21)17-13-7-2-1-4-11(13)9-19/h1-8,19H,9H2,(H2,17,18,20,21).
What are the key properties of 3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide?
3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 320.80 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 56697396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).