3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione

C15H17F3N2S — CID 115501889

IUPAC3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCC1(n2c(=S)[nH]c3cc(C(F)(F)F)ccc32)CCCCC1
InChIInChI=1S/C15H17F3N2S/c1-14(7-3-2-4-8-14)20-12-6-5-10(15(16,17)18)9-11(12)19-13(20)21/h5-6,9H,2-4,7-8H2,1H3,(H,19,21)
InChIKeyIEABIHWKXNTFPT-UHFFFAOYSA-N
MW314.38 g/mol
LogP5.40
Rot. Bonds1

About 3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione

3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (PubChem CID 115501889) has the molecular formula C15H17F3N2S and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
PubChem CID115501889
Molecular FormulaC15H17F3N2S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCC1(n2c(=S)[nH]c3cc(C(F)(F)F)ccc32)CCCCC1
InChIInChI=1S/C15H17F3N2S/c1-14(7-3-2-4-8-14)20-12-6-5-10(15(16,17)18)9-11(12)19-13(20)21/h5-6,9H,2-4,7-8H2,1H3,(H,19,21)
InChIKeyIEABIHWKXNTFPT-UHFFFAOYSA-N
XLogP5.40
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.38
LogP ≤ 55.40
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-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (CID 115501889) is 3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is CC1(n2c(=S)[nH]c3cc(C(F)(F)F)ccc32)CCCCC1.
What is the InChIKey of 3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The InChIKey is IEABIHWKXNTFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2S/c1-14(7-3-2-4-8-14)20-12-6-5-10(15(16,17)18)9-11(12)19-13(20)21/h5-6,9H,2-4,7-8H2,1H3,(H,19,21).
What are the key properties of 3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione has a molecular weight of 314.38 g/mol, XLogP of 5.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115501889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).