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

C21H15N3OS — CID 87471579

IUPAC4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
SMILESN#Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H15N3OS/c22-14-15-6-8-18(9-7-15)20(25)24-21(26)23-19-12-10-17(11-13-19)16-4-2-1-3-5-16/h1-13H,(H2,23,24,25,26)
InChIKeyTYIXYVNQMWTVFU-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.35
Rot. Bonds3

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

4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide (PubChem CID 87471579) has the molecular formula C21H15N3OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
PubChem CID87471579
Molecular FormulaC21H15N3OS
Molecular Weight357.44 g/mol
Exact Mass357.09
IUPAC Name4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
SMILESN#Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H15N3OS/c22-14-15-6-8-18(9-7-15)20(25)24-21(26)23-19-12-10-17(11-13-19)16-4-2-1-3-5-16/h1-13H,(H2,23,24,25,26)
InChIKeyTYIXYVNQMWTVFU-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

3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87470907
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
CID 91673982
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
3-fluoro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87472404
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-phenylbenzamide
CID 3252740
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
CID 9469110
N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952979

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide (CID 87471579) is 4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide is N#Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide?
The InChIKey is TYIXYVNQMWTVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3OS/c22-14-15-6-8-18(9-7-15)20(25)24-21(26)23-19-12-10-17(11-13-19)16-4-2-1-3-5-16/h1-13H,(H2,23,24,25,26).
What are the key properties of 4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide?
4-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 4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 87471579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).