5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine

C13H19N3S — CID 113494960

IUPAC5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine
SMILESCCC(CSC)n1c(N)nc2cc(C)ccc21
InChIInChI=1S/C13H19N3S/c1-4-10(8-17-3)16-12-6-5-9(2)7-11(12)15-13(16)14/h5-7,10H,4,8H2,1-3H3,(H2,14,15)
InChIKeySHJVBLSDPKVUEE-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.24
Rot. Bonds4

About 5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine

5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine (PubChem CID 113494960) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine
PubChem CID113494960
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine
SMILESCCC(CSC)n1c(N)nc2cc(C)ccc21
InChIInChI=1S/C13H19N3S/c1-4-10(8-17-3)16-12-6-5-9(2)7-11(12)15-13(16)14/h5-7,10H,4,8H2,1-3H3,(H2,14,15)
InChIKeySHJVBLSDPKVUEE-UHFFFAOYSA-N
XLogP3.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine?
The IUPAC name of 5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine (CID 113494960) is 5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine.
What is the SMILES notation for 5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine?
The canonical SMILES for 5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine is CCC(CSC)n1c(N)nc2cc(C)ccc21.
What is the InChIKey of 5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine?
The InChIKey is SHJVBLSDPKVUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-4-10(8-17-3)16-12-6-5-9(2)7-11(12)15-13(16)14/h5-7,10H,4,8H2,1-3H3,(H2,14,15).
What are the key properties of 5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine?
5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine has a molecular weight of 249.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazol-2-amine is sourced from PubChem (CID 113494960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).