2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine

C13H19N3S — CID 43513849

IUPAC2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine
SMILESCCC(C)SCCc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H19N3S/c1-3-9(2)17-7-6-13-15-11-5-4-10(14)8-12(11)16-13/h4-5,8-9H,3,6-7,14H2,1-2H3,(H,15,16)
InChIKeyUDUKLLKURGFYKA-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.22
Rot. Bonds5

About 2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine

2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine (PubChem CID 43513849) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine
PubChem CID43513849
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine
SMILESCCC(C)SCCc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H19N3S/c1-3-9(2)17-7-6-13-15-11-5-4-10(14)8-12(11)16-13/h4-5,8-9H,3,6-7,14H2,1-2H3,(H,15,16)
InChIKeyUDUKLLKURGFYKA-UHFFFAOYSA-N
XLogP3.22
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3H-benzimidazol-5-amine
CID 23301932
4-(6-amino-1H-benzimidazol-2-yl)butan-2-ol;dihydrochloride
CID 45156250
2-ethyl-3H-benzimidazol-5-amine
CID 3094372
2-[2-[ethyl(propan-2-yl)amino]ethyl]-3H-benzimidazol-5-amine
CID 43513808
2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine
CID 107753815
2-(2-ethoxyethyl)-3H-benzimidazol-5-amine
CID 62589728
2-(propan-2-yloxymethyl)-3H-benzimidazol-5-amine
CID 112602881
3-(6-amino-1H-benzimidazol-2-yl)propan-1-ol
CID 3096134
2-[2-(4-chlorophenyl)ethyl]-3H-benzimidazol-5-amine
CID 4080442
2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine
CID 107751734
N'-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63693003
2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine
CID 43513854

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine (CID 43513849) is 2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine is CCC(C)SCCc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine?
The InChIKey is UDUKLLKURGFYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-3-9(2)17-7-6-13-15-11-5-4-10(14)8-12(11)16-13/h4-5,8-9H,3,6-7,14H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine?
2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine has a molecular weight of 249.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 43513849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).