2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine

C15H23N3S — CID 63957853

IUPAC2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine
SMILESCSCCCn1c(C(C)(C)C)nc2cc(N)ccc21
InChIInChI=1S/C15H23N3S/c1-15(2,3)14-17-12-10-11(16)6-7-13(12)18(14)8-5-9-19-4/h6-7,10H,5,8-9,16H2,1-4H3
InChIKeyWIEVJGITAQUJLH-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.67
Rot. Bonds4

About 2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine

2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine (PubChem CID 63957853) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine.

Molecular Properties

Compound Name2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine
PubChem CID63957853
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine
SMILESCSCCCn1c(C(C)(C)C)nc2cc(N)ccc21
InChIInChI=1S/C15H23N3S/c1-15(2,3)14-17-12-10-11(16)6-7-13(12)18(14)8-5-9-19-4/h6-7,10H,5,8-9,16H2,1-4H3
InChIKeyWIEVJGITAQUJLH-UHFFFAOYSA-N
XLogP3.67
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-2-tert-butylbenzimidazol-1-yl)ethanol
CID 62493612
2-tert-butyl-1-(5-methylhexyl)benzimidazol-5-amine
CID 115326894
2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine
CID 62508319
2-tert-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-amine
CID 62640970
1-pentyl-2-(trifluoromethyl)benzimidazol-5-amine
CID 55079980
2-tert-butyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzimidazol-5-amine
CID 106408046
1-(3-fluoropropyl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 114267054
2-tert-butyl-1-(cyclopentylmethyl)benzimidazol-5-amine
CID 62506214
2-tert-butyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-5-amine
CID 106408031
2-tert-butyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-5-amine
CID 62508064
2-tert-butyl-1-[(1-methylcyclopentyl)methyl]benzimidazol-5-amine
CID 63830504
2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine
CID 106432377

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine?
The IUPAC name of 2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine (CID 63957853) is 2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine.
What is the SMILES notation for 2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine?
The canonical SMILES for 2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine is CSCCCn1c(C(C)(C)C)nc2cc(N)ccc21.
What is the InChIKey of 2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine?
The InChIKey is WIEVJGITAQUJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-15(2,3)14-17-12-10-11(16)6-7-13(12)18(14)8-5-9-19-4/h6-7,10H,5,8-9,16H2,1-4H3.
What are the key properties of 2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine?
2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine has a molecular weight of 277.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine is sourced from PubChem (CID 63957853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).