2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine

C23H29N3S — CID 143022011

IUPAC2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
SMILESCN(Sc1ccccc1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC1
InChIInChI=1S/C23H29N3S/c1-23(2,3)22-24-20-15-18(25(4)27-19-11-6-5-7-12-19)13-14-21(20)26(22)16-17-9-8-10-17/h5-7,11-15,17H,8-10,16H2,1-4H3
InChIKeyRJYSPJNHNANJFV-UHFFFAOYSA-N
MW379.57 g/mol
LogP6.28
Rot. Bonds5

About 2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine

2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine (PubChem CID 143022011) has the molecular formula C23H29N3S and a molecular weight of 379.57 g/mol. Its IUPAC name is 2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine.

Molecular Properties

Compound Name2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
PubChem CID143022011
Molecular FormulaC23H29N3S
Molecular Weight379.57 g/mol
Exact Mass379.21
IUPAC Name2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
SMILESCN(Sc1ccccc1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC1
InChIInChI=1S/C23H29N3S/c1-23(2,3)22-24-20-15-18(25(4)27-19-11-6-5-7-12-19)13-14-21(20)26(22)16-17-9-8-10-17/h5-7,11-15,17H,8-10,16H2,1-4H3
InChIKeyRJYSPJNHNANJFV-UHFFFAOYSA-N
XLogP6.28
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.57
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143203870
N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143021999
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,2,2-trimethylpropanamide
CID 11338075
2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol
CID 58010440
2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine
CID 143204235
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
2-tert-butyl-1-(cyclopentylmethyl)benzimidazol-5-amine
CID 62506214
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11408421
2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine
CID 143204105
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine?
The IUPAC name of 2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine (CID 143022011) is 2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine.
What is the SMILES notation for 2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine?
The canonical SMILES for 2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine is CN(Sc1ccccc1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC1.
What is the InChIKey of 2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine?
The InChIKey is RJYSPJNHNANJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3S/c1-23(2,3)22-24-20-15-18(25(4)27-19-11-6-5-7-12-19)13-14-21(20)26(22)16-17-9-8-10-17/h5-7,11-15,17H,8-10,16H2,1-4H3.
What are the key properties of 2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine?
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine has a molecular weight of 379.57 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine is sourced from PubChem (CID 143022011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).