3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide

C15H13ClN2O2S — CID 884998

IUPAC3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)c(O)c1
InChIInChI=1S/C15H13ClN2O2S/c1-9-5-6-12(13(19)7-9)17-15(21)18-14(20)10-3-2-4-11(16)8-10/h2-8,19H,1H3,(H2,17,18,20,21)
InChIKeyKOYLFHZPRNVLKG-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.48
Rot. Bonds2

About 3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide

3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide (PubChem CID 884998) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide
PubChem CID884998
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)c(O)c1
InChIInChI=1S/C15H13ClN2O2S/c1-9-5-6-12(13(19)7-9)17-15(21)18-14(20)10-3-2-4-11(16)8-10/h2-8,19H,1H3,(H2,17,18,20,21)
InChIKeyKOYLFHZPRNVLKG-UHFFFAOYSA-N
XLogP3.48
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 881340
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
CID 7325861
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 885130
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954654
3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 881307
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide
CID 54784823
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3,5-dichloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17133732
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3836367
3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide
CID 56697396

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide (CID 884998) is 3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide is Cc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)c(O)c1.
What is the InChIKey of 3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide?
The InChIKey is KOYLFHZPRNVLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-9-5-6-12(13(19)7-9)17-15(21)18-14(20)10-3-2-4-11(16)8-10/h2-8,19H,1H3,(H2,17,18,20,21).
What are the key properties of 3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide?
3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide has a molecular weight of 320.80 g/mol, XLogP of 3.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 884998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).