2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine

C13H17N3S — CID 63958490

IUPAC2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine
SMILESCSCCn1c(C2CC2)nc2cc(N)ccc21
InChIInChI=1S/C13H17N3S/c1-17-7-6-16-12-5-4-10(14)8-11(12)15-13(16)9-2-3-9/h4-5,8-9H,2-3,6-7,14H2,1H3
InChIKeyMMNVEXVWVDBBMK-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.86
Rot. Bonds4

About 2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine

2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine (PubChem CID 63958490) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine.

Molecular Properties

Compound Name2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine
PubChem CID63958490
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine
SMILESCSCCn1c(C2CC2)nc2cc(N)ccc21
InChIInChI=1S/C13H17N3S/c1-17-7-6-16-12-5-4-10(14)8-11(12)15-13(16)9-2-3-9/h4-5,8-9H,2-3,6-7,14H2,1H3
InChIKeyMMNVEXVWVDBBMK-UHFFFAOYSA-N
XLogP2.86
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine?
The IUPAC name of 2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine (CID 63958490) is 2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine.
What is the SMILES notation for 2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine?
The canonical SMILES for 2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine is CSCCn1c(C2CC2)nc2cc(N)ccc21.
What is the InChIKey of 2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine?
The InChIKey is MMNVEXVWVDBBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-17-7-6-16-12-5-4-10(14)8-11(12)15-13(16)9-2-3-9/h4-5,8-9H,2-3,6-7,14H2,1H3.
What are the key properties of 2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine?
2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine has a molecular weight of 247.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine is sourced from PubChem (CID 63958490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).