2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine

C16H25N3S — CID 103087304

IUPAC2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine
SMILESCSCCCCNc1ccc2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C16H25N3S/c1-16(2,3)15-18-13-8-7-12(11-14(13)19-15)17-9-5-6-10-20-4/h7-8,11,17H,5-6,9-10H2,1-4H3,(H,18,19)
InChIKeyBVOIRMAJXDIEEX-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.42
Rot. Bonds6

About 2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine

2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine (PubChem CID 103087304) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine
PubChem CID103087304
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine
SMILESCSCCCCNc1ccc2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C16H25N3S/c1-16(2,3)15-18-13-8-7-12(11-14(13)19-15)17-9-5-6-10-20-4/h7-8,11,17H,5-6,9-10H2,1-4H3,(H,18,19)
InChIKeyBVOIRMAJXDIEEX-UHFFFAOYSA-N
XLogP4.42
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-N-(pyridin-4-ylmethyl)-3H-benzimidazol-5-amine
CID 28714219
2-tert-butyl-N-methoxy-3H-benzimidazol-5-amine
CID 155399354
N-(4-methylsulfanylbutyl)quinolin-6-amine
CID 103087988
2-[[(2-tert-butyl-3H-benzimidazol-5-yl)amino]methyl]-2-methylbutan-1-ol
CID 81399858
N-(5-methylsulfanylpentyl)naphthalen-2-amine
CID 114127751
2-tert-butyl-6-methoxy-1H-benzimidazole
CID 58861925
6-fluoro-N-(3-methylsulfanylpropyl)-1H-benzimidazol-2-amine
CID 103294952
N-(3-methylsulfanylpropyl)-1H-indazol-6-amine
CID 43743379
2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine
CID 103087444
N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide
CID 61251536
N-(3-methylsulfanylpropyl)-1H-indazol-5-amine
CID 43690828
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine (CID 103087304) is 2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine is CSCCCCNc1ccc2nc(C(C)(C)C)[nH]c2c1.
What is the InChIKey of 2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine?
The InChIKey is BVOIRMAJXDIEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-16(2,3)15-18-13-8-7-12(11-14(13)19-15)17-9-5-6-10-20-4/h7-8,11,17H,5-6,9-10H2,1-4H3,(H,18,19).
What are the key properties of 2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine?
2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine has a molecular weight of 291.46 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(4-methylsulfanylbutyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 103087304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).