3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

C16H21FN2S — CID 103592327

IUPAC3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2C1CCC(C)CC1C
InChIInChI=1S/C16H21FN2S/c1-9-4-5-14(11(3)6-9)19-15-7-10(2)12(17)8-13(15)18-16(19)20/h7-9,11,14H,4-6H2,1-3H3,(H,18,20)
InChIKeyNCDQUTLBIPARKM-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.14
Rot. Bonds1

About 3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592327) has the molecular formula C16H21FN2S and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592327
Molecular FormulaC16H21FN2S
Molecular Weight292.42 g/mol
Exact Mass292.14
IUPAC Name3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2C1CCC(C)CC1C
InChIInChI=1S/C16H21FN2S/c1-9-4-5-14(11(3)6-9)19-15-7-10(2)12(17)8-13(15)18-16(19)20/h7-9,11,14H,4-6H2,1-3H3,(H,18,20)
InChIKeyNCDQUTLBIPARKM-UHFFFAOYSA-N
XLogP5.14
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 103592327) is 3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2C1CCC(C)CC1C.
What is the InChIKey of 3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is NCDQUTLBIPARKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2S/c1-9-4-5-14(11(3)6-9)19-15-7-10(2)12(17)8-13(15)18-16(19)20/h7-9,11,14H,4-6H2,1-3H3,(H,18,20).
What are the key properties of 3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 292.42 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).