3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide

C20H14Cl2N2OS — CID 91286283

IUPAC3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(-c2ccccc2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl2N2OS/c21-17-10-9-15(12-18(17)22)19(25)24-20(26)23-16-8-4-7-14(11-16)13-5-2-1-3-6-13/h1-12H,(H2,23,24,25,26)
InChIKeyQSKGQAPJJQCJCV-UHFFFAOYSA-N
MW401.32 g/mol
LogP5.79
Rot. Bonds3

About 3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide

3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide (PubChem CID 91286283) has the molecular formula C20H14Cl2N2OS and a molecular weight of 401.32 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide
PubChem CID91286283
Molecular FormulaC20H14Cl2N2OS
Molecular Weight401.32 g/mol
Exact Mass400.02
IUPAC Name3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(-c2ccccc2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl2N2OS/c21-17-10-9-15(12-18(17)22)19(25)24-20(26)23-16-8-4-7-14(11-16)13-5-2-1-3-6-13/h1-12H,(H2,23,24,25,26)
InChIKeyQSKGQAPJJQCJCV-UHFFFAOYSA-N
XLogP5.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109805
N-[(4-carbamoylphenyl)carbamothioyl]-3,4-dichlorobenzamide
CID 87563673
3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3639024
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632
N-(3-methylphenyl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 26164899
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 22777518
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate
CID 6945222
3-fluoro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87472404
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide (CID 91286283) is 3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(-c2ccccc2)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide?
The InChIKey is QSKGQAPJJQCJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2OS/c21-17-10-9-15(12-18(17)22)19(25)24-20(26)23-16-8-4-7-14(11-16)13-5-2-1-3-6-13/h1-12H,(H2,23,24,25,26).
What are the key properties of 3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide?
3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide has a molecular weight of 401.32 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 91286283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).