4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine

C13H19N3S — CID 114041696

IUPAC4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine
SMILESCSCCCCn1c(N)nc2c(C)cccc21
InChIInChI=1S/C13H19N3S/c1-10-6-5-7-11-12(10)15-13(14)16(11)8-3-4-9-17-2/h5-7H,3-4,8-9H2,1-2H3,(H2,14,15)
InChIKeyKUZAWKNHZGNABT-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.07
Rot. Bonds5

About 4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine

4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine (PubChem CID 114041696) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine.

Molecular Properties

Compound Name4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine
PubChem CID114041696
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine
SMILESCSCCCCn1c(N)nc2c(C)cccc21
InChIInChI=1S/C13H19N3S/c1-10-6-5-7-11-12(10)15-13(14)16(11)8-3-4-9-17-2/h5-7H,3-4,8-9H2,1-2H3,(H2,14,15)
InChIKeyKUZAWKNHZGNABT-UHFFFAOYSA-N
XLogP3.07
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine?
The IUPAC name of 4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine (CID 114041696) is 4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine.
What is the SMILES notation for 4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine?
The canonical SMILES for 4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine is CSCCCCn1c(N)nc2c(C)cccc21.
What is the InChIKey of 4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine?
The InChIKey is KUZAWKNHZGNABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-10-6-5-7-11-12(10)15-13(14)16(11)8-3-4-9-17-2/h5-7H,3-4,8-9H2,1-2H3,(H2,14,15).
What are the key properties of 4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine?
4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine has a molecular weight of 249.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylsulfanylbutyl)benzimidazol-2-amine is sourced from PubChem (CID 114041696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).