4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide

C15H14ClNOS — CID 11022677

IUPAC4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide
SMILESCOc1ccc(CNC(=S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H14ClNOS/c1-18-14-8-2-11(3-9-14)10-17-15(19)12-4-6-13(16)7-5-12/h2-9H,10H2,1H3,(H,17,19)
InChIKeyZJDLZEXSLIVNIT-UHFFFAOYSA-N
MW291.80 g/mol
LogP3.81
Rot. Bonds4

About 4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide

4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide (PubChem CID 11022677) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide
PubChem CID11022677
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide
SMILESCOc1ccc(CNC(=S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H14ClNOS/c1-18-14-8-2-11(3-9-14)10-17-15(19)12-4-6-13(16)7-5-12/h2-9H,10H2,1H3,(H,17,19)
InChIKeyZJDLZEXSLIVNIT-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(4-chlorophenyl)methyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109047359
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 3854611
N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 809048
1-[(4-chlorophenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 46699791
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 110285268
1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 74227845
1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 146533118
N-[(4-chlorophenyl)methyl]-3,5-dimethoxybenzamide
CID 1335598
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2711643
3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
CID 15366755
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563671
N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
CID 3033254

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide?
The IUPAC name of 4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide (CID 11022677) is 4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide is COc1ccc(CNC(=S)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide?
The InChIKey is ZJDLZEXSLIVNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c1-18-14-8-2-11(3-9-14)10-17-15(19)12-4-6-13(16)7-5-12/h2-9H,10H2,1H3,(H,17,19).
What are the key properties of 4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide?
4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide has a molecular weight of 291.80 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide is sourced from PubChem (CID 11022677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).