1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine

C23H29F3N4OS — CID 144901556

IUPAC1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine
SMILESCC1(C)CCCCC1.CNSc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C15H13F3N4OS.C8H16/c1-19-24-11-6-7-12-13(8-11)22-14(21-12)20-9-2-4-10(5-3-9)23-15(16,17)18;1-8(2)6-4-3-5-7-8/h2-8,19H,1H3,(H2,20,21,22);3-7H2,1-2H3
InChIKeyAERWRWXUXLIXBY-UHFFFAOYSA-N
MW466.57 g/mol
LogP7.41
Rot. Bonds5

About 1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine

1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine (PubChem CID 144901556) has the molecular formula C23H29F3N4OS and a molecular weight of 466.57 g/mol. Its IUPAC name is 1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine
PubChem CID144901556
Molecular FormulaC23H29F3N4OS
Molecular Weight466.57 g/mol
Exact Mass466.20
IUPAC Name1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine
SMILESCC1(C)CCCCC1.CNSc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C15H13F3N4OS.C8H16/c1-19-24-11-6-7-12-13(8-11)22-14(21-12)20-9-2-4-10(5-3-9)23-15(16,17)18;1-8(2)6-4-3-5-7-8/h2-8,19H,1H3,(H2,20,21,22);3-7H2,1-2H3
InChIKeyAERWRWXUXLIXBY-UHFFFAOYSA-N
XLogP7.41
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate
CID 144901854
piperidin-1-yl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]methanone
CID 155001431
1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
CID 144901716
1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate
CID 145226524
4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
CID 145066753
1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate
CID 144901685
N-cyclopropyl-2-[[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]oxy]acetamide
CID 144901895
methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate
CID 123680659
2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide
CID 144901772
6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane
CID 144901570
6-[2-(4-methoxyanilino)-3H-benzimidazol-5-yl]-N-(4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 14666426
N-[2-chloro-5-(difluoromethyl)phenyl]-2-[[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]oxy]acetamide
CID 123852648

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine?
The IUPAC name of 1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine (CID 144901556) is 1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine is CC1(C)CCCCC1.CNSc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine?
The InChIKey is AERWRWXUXLIXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4OS.C8H16/c1-19-24-11-6-7-12-13(8-11)22-14(21-12)20-9-2-4-10(5-3-9)23-15(16,17)18;1-8(2)6-4-3-5-7-8/h2-8,19H,1H3,(H2,20,21,22);3-7H2,1-2H3.
What are the key properties of 1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine?
1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine has a molecular weight of 466.57 g/mol, XLogP of 7.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 144901556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).