N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide

C22H17N3OS — CID 139663825

IUPACN-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide
SMILESN#Cc1ccccc1-c1ccc(CNC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17N3OS/c23-14-19-8-4-5-9-20(19)17-12-10-16(11-13-17)15-24-22(27)25-21(26)18-6-2-1-3-7-18/h1-13H,15H2,(H2,24,25,26,27)
InChIKeyHUEWLUWBGVPAPK-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.03
Rot. Bonds4

About N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide

N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide (PubChem CID 139663825) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide
PubChem CID139663825
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC NameN-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide
SMILESN#Cc1ccccc1-c1ccc(CNC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17N3OS/c23-14-19-8-4-5-9-20(19)17-12-10-16(11-13-17)15-24-22(27)25-21(26)18-6-2-1-3-7-18/h1-13H,15H2,(H2,24,25,26,27)
InChIKeyHUEWLUWBGVPAPK-UHFFFAOYSA-N
XLogP4.03
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.03
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

N-(benzylcarbamothioyl)benzamide
CID 700976
N-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxopentanamide
CID 141078300
N-[[4-(2-cyanophenyl)phenyl]methyl]-1-methoxycyclopropane-1-carboxamide
CID 166239850
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
3-[4-(2-cyanophenyl)phenyl]propanoic acid
CID 1394467
1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122008904
N-benzyl-5-(2-cyanophenyl)furan-2-carboxamide
CID 54768736
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
(4-phenylphenyl)methylcarbamothioylurea
CID 175709180
4-cyano-N-(2-phenylethylcarbamothioyl)benzamide
CID 22908154
N-[2-(4-methylphenyl)ethylcarbamothioyl]benzamide
CID 88874738

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide?
The IUPAC name of N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide (CID 139663825) is N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide.
What is the SMILES notation for N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide?
The canonical SMILES for N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide is N#Cc1ccccc1-c1ccc(CNC(=S)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide?
The InChIKey is HUEWLUWBGVPAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c23-14-19-8-4-5-9-20(19)17-12-10-16(11-13-17)15-24-22(27)25-21(26)18-6-2-1-3-7-18/h1-13H,15H2,(H2,24,25,26,27).
What are the key properties of N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide?
N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 371.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 139663825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).