4-cyano-N-(cyclohexylcarbamothioyl)benzamide

C15H17N3OS — CID 2112170

IUPAC4-cyano-N-(cyclohexylcarbamothioyl)benzamide
SMILESN#Cc1ccc(C(=O)NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C15H17N3OS/c16-10-11-6-8-12(9-7-11)14(19)18-15(20)17-13-4-2-1-3-5-13/h6-9,13H,1-5H2,(H2,17,18,19,20)
InChIKeyNMHOMASTMZBEEL-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.50
Rot. Bonds2

About 4-cyano-N-(cyclohexylcarbamothioyl)benzamide

4-cyano-N-(cyclohexylcarbamothioyl)benzamide (PubChem CID 2112170) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-cyano-N-(cyclohexylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(cyclohexylcarbamothioyl)benzamide
PubChem CID2112170
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name4-cyano-N-(cyclohexylcarbamothioyl)benzamide
SMILESN#Cc1ccc(C(=O)NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C15H17N3OS/c16-10-11-6-8-12(9-7-11)14(19)18-15(20)17-13-4-2-1-3-5-13/h6-9,13H,1-5H2,(H2,17,18,19,20)
InChIKeyNMHOMASTMZBEEL-UHFFFAOYSA-N
XLogP2.50
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-cyano-N-(cyclohexylcarbamothioyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(cyclohexylcarbamothioyl)benzamide?
The IUPAC name of 4-cyano-N-(cyclohexylcarbamothioyl)benzamide (CID 2112170) is 4-cyano-N-(cyclohexylcarbamothioyl)benzamide.
What is the SMILES notation for 4-cyano-N-(cyclohexylcarbamothioyl)benzamide?
The canonical SMILES for 4-cyano-N-(cyclohexylcarbamothioyl)benzamide is N#Cc1ccc(C(=O)NC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 4-cyano-N-(cyclohexylcarbamothioyl)benzamide?
The InChIKey is NMHOMASTMZBEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c16-10-11-6-8-12(9-7-11)14(19)18-15(20)17-13-4-2-1-3-5-13/h6-9,13H,1-5H2,(H2,17,18,19,20).
What are the key properties of 4-cyano-N-(cyclohexylcarbamothioyl)benzamide?
4-cyano-N-(cyclohexylcarbamothioyl)benzamide has a molecular weight of 287.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(cyclohexylcarbamothioyl)benzamide is sourced from PubChem (CID 2112170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).