7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine

C13H16BrN3S — CID 145172177

IUPAC7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine
SMILESCCSNc1cc(Br)c2nc(C3CC3)n(C)c2c1
InChIInChI=1S/C13H16BrN3S/c1-3-18-16-9-6-10(14)12-11(7-9)17(2)13(15-12)8-4-5-8/h6-8,16H,3-5H2,1-2H3
InChIKeyGHIBIFIPYIOSAZ-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.29
Rot. Bonds4

About 7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine

7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine (PubChem CID 145172177) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine.

Molecular Properties

Compound Name7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine
PubChem CID145172177
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine
SMILESCCSNc1cc(Br)c2nc(C3CC3)n(C)c2c1
InChIInChI=1S/C13H16BrN3S/c1-3-18-16-9-6-10(14)12-11(7-9)17(2)13(15-12)8-4-5-8/h6-8,16H,3-5H2,1-2H3
InChIKeyGHIBIFIPYIOSAZ-UHFFFAOYSA-N
XLogP4.29
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine?
The IUPAC name of 7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine (CID 145172177) is 7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine.
What is the SMILES notation for 7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine?
The canonical SMILES for 7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine is CCSNc1cc(Br)c2nc(C3CC3)n(C)c2c1.
What is the InChIKey of 7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine?
The InChIKey is GHIBIFIPYIOSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-3-18-16-9-6-10(14)12-11(7-9)17(2)13(15-12)8-4-5-8/h6-8,16H,3-5H2,1-2H3.
What are the key properties of 7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine?
7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine has a molecular weight of 326.26 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine is sourced from PubChem (CID 145172177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).