5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide

C20H22BrFN4O2S2 — CID 145411076

About 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide

5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide (PubChem CID 145411076) has the molecular formula C20H22BrFN4O2S2 and a molecular weight of 513.46 g/mol. Its IUPAC name is 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide.

Molecular Properties

• Compound Name: 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide
• PubChem CID: 145411076
• Molecular Formula: C20H22BrFN4O2S2
• Molecular Weight: 513.46 g/mol
• Exact Mass: 512.04
• IUPAC Name: 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide
• SMILES: Cc1ccc(F)c(C(C)C(N)c2n[nH]c(=S)o2)c1C.NC(=O)c1cc(Br)ccc1S
• InChI: InChI=1S/C13H16FN3OS.C7H6BrNOS/c1-6-4-5-9(14)10(7(6)2)8(3)11(15)12-16-17-13(19)18-12;8-4-1-2-6(11)5(3-4)7(9)10/h4-5,8,11H,15H2,1-3H3,(H,17,19);1-3,11H,(H2,9,10)
• InChIKey: SXAPJPJYJXICLY-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 110.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.46
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide?

The IUPAC name of 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide (CID 145411076) is 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide.

What is the SMILES notation for 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide?

The canonical SMILES for 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide is Cc1ccc(F)c(C(C)C(N)c2n[nH]c(=S)o2)c1C.NC(=O)c1cc(Br)ccc1S.

What is the InChIKey of 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide?

The InChIKey is SXAPJPJYJXICLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS.C7H6BrNOS/c1-6-4-5-9(14)10(7(6)2)8(3)11(15)12-16-17-13(19)18-12;8-4-1-2-6(11)5(3-4)7(9)10/h4-5,8,11H,15H2,1-3H3,(H,17,19);1-3,11H,(H2,9,10).

What are the key properties of 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide?

5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide has a molecular weight of 513.46 g/mol, XLogP of 5.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione;5-bromo-2-sulfanylbenzamide is sourced from PubChem (CID 145411076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).