[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate

C20H21FN2O2S — CID 19794595

IUPAC[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate
SMILESCNC(=S)C1(c2cccnc2)CCCCC1OC(=O)c1ccccc1F
InChIInChI=1S/C20H21FN2O2S/c1-22-19(26)20(14-7-6-12-23-13-14)11-5-4-10-17(20)25-18(24)15-8-2-3-9-16(15)21/h2-3,6-9,12-13,17H,4-5,10-11H2,1H3,(H,22,26)
InChIKeyZOWSDKJKEYJHLB-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.80
Rot. Bonds4

About [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate

[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate (PubChem CID 19794595) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate
PubChem CID19794595
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate
SMILESCNC(=S)C1(c2cccnc2)CCCCC1OC(=O)c1ccccc1F
InChIInChI=1S/C20H21FN2O2S/c1-22-19(26)20(14-7-6-12-23-13-14)11-5-4-10-17(20)25-18(24)15-8-2-3-9-16(15)21/h2-3,6-9,12-13,17H,4-5,10-11H2,1H3,(H,22,26)
InChIKeyZOWSDKJKEYJHLB-UHFFFAOYSA-N
XLogP3.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate 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 [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate?
The IUPAC name of [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate (CID 19794595) is [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate?
The canonical SMILES for [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate is CNC(=S)C1(c2cccnc2)CCCCC1OC(=O)c1ccccc1F.
What is the InChIKey of [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate?
The InChIKey is ZOWSDKJKEYJHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-22-19(26)20(14-7-6-12-23-13-14)11-5-4-10-17(20)25-18(24)15-8-2-3-9-16(15)21/h2-3,6-9,12-13,17H,4-5,10-11H2,1H3,(H,22,26).
What are the key properties of [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate?
[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate has a molecular weight of 372.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate is sourced from PubChem (CID 19794595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).