2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine

C23H34F2N5S+ — CID 143204179

IUPAC2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine
SMILESCN(SN1C=C[NH+](C)C1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1
InChIInChI=1S/C23H33F2N5S/c1-22(2,3)21-26-19-14-18(28(5)31-29-13-12-27(4)16-29)6-7-20(19)30(21)15-17-8-10-23(24,25)11-9-17/h6-7,12-14,17H,8-11,15-16H2,1-5H3/p+1
InChIKeyXRERBCYBLFNCPL-UHFFFAOYSA-O
MW450.62 g/mol
LogP4.42
Rot. Bonds5

About 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine

2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine (PubChem CID 143204179) has the molecular formula C23H34F2N5S+ and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine.

Molecular Properties

Compound Name2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine
PubChem CID143204179
Molecular FormulaC23H34F2N5S+
Molecular Weight450.62 g/mol
Exact Mass450.25
IUPAC Name2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine
SMILESCN(SN1C=C[NH+](C)C1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1
InChIInChI=1S/C23H33F2N5S/c1-22(2,3)21-26-19-14-18(28(5)31-29-13-12-27(4)16-29)6-7-20(19)30(21)15-17-8-10-23(24,25)11-9-17/h6-7,12-14,17H,8-11,15-16H2,1-5H3/p+1
InChIKeyXRERBCYBLFNCPL-UHFFFAOYSA-O
XLogP4.42
TPSA28.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine
CID 143204235
4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide
CID 143204276
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide
CID 162582514
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
CID 143022011
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylazetidin-3-ol
CID 143562116
4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide
CID 143204144
tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate
CID 143204227
4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
CID 11692587
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate
CID 87597023
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol
CID 143562021
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid
CID 24785648
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 67094319

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine?
The IUPAC name of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine (CID 143204179) is 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine.
What is the SMILES notation for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine?
The canonical SMILES for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine is CN(SN1C=C[NH+](C)C1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1.
What is the InChIKey of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine?
The InChIKey is XRERBCYBLFNCPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H33F2N5S/c1-22(2,3)21-26-19-14-18(28(5)31-29-13-12-27(4)16-29)6-7-20(19)30(21)15-17-8-10-23(24,25)11-9-17/h6-7,12-14,17H,8-11,15-16H2,1-5H3/p+1.
What are the key properties of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine?
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine has a molecular weight of 450.62 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine is sourced from PubChem (CID 143204179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).