N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide

C17H20FN3OS — CID 2429407

IUPACN-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESN#CCCN(C(=S)NC(=O)C1CCCCC1)c1ccccc1F
InChIInChI=1S/C17H20FN3OS/c18-14-9-4-5-10-15(14)21(12-6-11-19)17(23)20-16(22)13-7-2-1-3-8-13/h4-5,9-10,13H,1-3,6-8,12H2,(H,20,22,23)
InChIKeyQOCZTSYQWBINGU-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.53
Rot. Bonds4

About N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide

N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 2429407) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide
PubChem CID2429407
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC NameN-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESN#CCCN(C(=S)NC(=O)C1CCCCC1)c1ccccc1F
InChIInChI=1S/C17H20FN3OS/c18-14-9-4-5-10-15(14)21(12-6-11-19)17(23)20-16(22)13-7-2-1-3-8-13/h4-5,9-10,13H,1-3,6-8,12H2,(H,20,22,23)
InChIKeyQOCZTSYQWBINGU-UHFFFAOYSA-N
XLogP3.53
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide 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 N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide (CID 2429407) is N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide is N#CCCN(C(=S)NC(=O)C1CCCCC1)c1ccccc1F.
What is the InChIKey of N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is QOCZTSYQWBINGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c18-14-9-4-5-10-15(14)21(12-6-11-19)17(23)20-16(22)13-7-2-1-3-8-13/h4-5,9-10,13H,1-3,6-8,12H2,(H,20,22,23).
What are the key properties of N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide?
N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 333.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 2429407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).