3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide

C21H15N3OS — CID 87470907

IUPAC3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
SMILESN#Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C21H15N3OS/c22-14-15-5-4-8-18(13-15)20(25)24-21(26)23-19-11-9-17(10-12-19)16-6-2-1-3-7-16/h1-13H,(H2,23,24,25,26)
InChIKeyWIUUXBYMKVEVJZ-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.35
Rot. Bonds3

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

3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide (PubChem CID 87470907) has the molecular formula C21H15N3OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
PubChem CID87470907
Molecular FormulaC21H15N3OS
Molecular Weight357.44 g/mol
Exact Mass357.09
IUPAC Name3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
SMILESN#Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C21H15N3OS/c22-14-15-5-4-8-18(13-15)20(25)24-21(26)23-19-11-9-17(10-12-19)16-6-2-1-3-7-16/h1-13H,(H2,23,24,25,26)
InChIKeyWIUUXBYMKVEVJZ-UHFFFAOYSA-N
XLogP4.35
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.35
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

4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471579
3-fluoro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87472404
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955211
N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952979
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
CID 91673982
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
3-cyano-N-(5-phenyl-3-pyridinyl)benzamide
CID 110713713
3-cyano-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 2649522
N-(4-chlorophenyl)-3-cyanobenzamide
CID 1475891
N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955249

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide (CID 87470907) is 3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide is N#Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide?
The InChIKey is WIUUXBYMKVEVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3OS/c22-14-15-5-4-8-18(13-15)20(25)24-21(26)23-19-11-9-17(10-12-19)16-6-2-1-3-7-16/h1-13H,(H2,23,24,25,26).
What are the key properties of 3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide?
3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide has a molecular weight of 357.44 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 87470907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).