2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide

C21H16Cl2N2O2S — CID 2396916

IUPAC2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N2O2S/c22-15-6-11-18(19(23)12-15)20(26)25-21(28)24-16-7-9-17(10-8-16)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H2,24,25,26,28)
InChIKeyQNLUFQJXKDQSRW-UHFFFAOYSA-N
MW431.34 g/mol
LogP5.70
Rot. Bonds5

About 2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide

2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide (PubChem CID 2396916) has the molecular formula C21H16Cl2N2O2S and a molecular weight of 431.34 g/mol. Its IUPAC name is 2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
PubChem CID2396916
Molecular FormulaC21H16Cl2N2O2S
Molecular Weight431.34 g/mol
Exact Mass430.03
IUPAC Name2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N2O2S/c22-15-6-11-18(19(23)12-15)20(26)25-21(28)24-16-7-9-17(10-8-16)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H2,24,25,26,28)
InChIKeyQNLUFQJXKDQSRW-UHFFFAOYSA-N
XLogP5.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.34
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045921
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 1258743
5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17353316
1-phenyl-3-(4-phenylmethoxyphenyl)thiourea
CID 807898
4-chloro-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
CID 1105902
1-[(2-chloro-4-phenylmethoxybenzoyl)amino]-3-phenylurea
CID 3526755
2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943184
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide (CID 2396916) is 2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
The InChIKey is QNLUFQJXKDQSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2S/c22-15-6-11-18(19(23)12-15)20(26)25-21(28)24-16-7-9-17(10-8-16)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H2,24,25,26,28).
What are the key properties of 2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide has a molecular weight of 431.34 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2396916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).