2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide

C13H16BrN3OS — CID 61480288

IUPAC2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
SMILESCCCNC(=O)C(C)n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C13H16BrN3OS/c1-3-6-15-12(18)8(2)17-11-5-4-9(14)7-10(11)16-13(17)19/h4-5,7-8H,3,6H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyFFSIUKAQRXIJTB-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.55
Rot. Bonds4

About 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide

2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide (PubChem CID 61480288) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide.

Molecular Properties

Compound Name2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
PubChem CID61480288
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
SMILESCCCNC(=O)C(C)n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C13H16BrN3OS/c1-3-6-15-12(18)8(2)17-11-5-4-9(14)7-10(11)16-13(17)19/h4-5,7-8H,3,6H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyFFSIUKAQRXIJTB-UHFFFAOYSA-N
XLogP3.55
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide 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 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide?
The IUPAC name of 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide (CID 61480288) is 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide.
What is the SMILES notation for 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide?
The canonical SMILES for 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide is CCCNC(=O)C(C)n1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide?
The InChIKey is FFSIUKAQRXIJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-3-6-15-12(18)8(2)17-11-5-4-9(14)7-10(11)16-13(17)19/h4-5,7-8H,3,6H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide?
2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide has a molecular weight of 342.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide is sourced from PubChem (CID 61480288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).