6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C16H20FN3O2S — CID 99818979

IUPAC6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESC[C@]1(CNC(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)CCCC[C@H]1O
InChIInChI=1S/C16H20FN3O2S/c1-16(5-3-2-4-12(16)21)8-18-14(22)10-6-9(17)7-11-13(10)20-15(23)19-11/h6-7,12,21H,2-5,8H2,1H3,(H,18,22)(H2,19,20,23)/t12-,16-/m1/s1
InChIKeyCHLCEGJMZRVUBM-MLGOLLRUSA-N
MW337.42 g/mol
LogP3.04
Rot. Bonds3

About 6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 99818979) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is 6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID99818979
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Name6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESC[C@]1(CNC(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)CCCC[C@H]1O
InChIInChI=1S/C16H20FN3O2S/c1-16(5-3-2-4-12(16)21)8-18-14(22)10-6-9(17)7-11-13(10)20-15(23)19-11/h6-7,12,21H,2-5,8H2,1H3,(H,18,22)(H2,19,20,23)/t12-,16-/m1/s1
InChIKeyCHLCEGJMZRVUBM-MLGOLLRUSA-N
XLogP3.04
TPSA80.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide 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 6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 99818979) is 6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is C[C@]1(CNC(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)CCCC[C@H]1O.
What is the InChIKey of 6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is CHLCEGJMZRVUBM-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-16(5-3-2-4-12(16)21)8-18-14(22)10-6-9(17)7-11-13(10)20-15(23)19-11/h6-7,12,21H,2-5,8H2,1H3,(H,18,22)(H2,19,20,23)/t12-,16-/m1/s1.
What are the key properties of 6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 3.04, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 99818979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).