N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine

C19H18BrClFN3S — CID 145165864

About N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine

N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine (PubChem CID 145165864) has the molecular formula C19H18BrClFN3S and a molecular weight of 454.80 g/mol. Its IUPAC name is N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine.

Molecular Properties

• Compound Name: N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine
• PubChem CID: 145165864
• Molecular Formula: C19H18BrClFN3S
• Molecular Weight: 454.80 g/mol
• Exact Mass: 453.01
• IUPAC Name: N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine
• SMILES: CC(C)N(C)Sc1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl
• InChI: InChI=1S/C19H18BrClFN3S/c1-11(2)25(3)26-18-9-13(5-7-15(18)21)19-23-10-17(24-19)12-4-6-14(20)16(22)8-12/h4-11H,1-3H3,(H,23,24)
• InChIKey: AHQZLQUQQGWVBG-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 31.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.80
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine?

The IUPAC name of N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine (CID 145165864) is N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine.

What is the SMILES notation for N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine?

The canonical SMILES for N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine is CC(C)N(C)Sc1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl.

What is the InChIKey of N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine?

The InChIKey is AHQZLQUQQGWVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClFN3S/c1-11(2)25(3)26-18-9-13(5-7-15(18)21)19-23-10-17(24-19)12-4-6-14(20)16(22)8-12/h4-11H,1-3H3,(H,23,24).

What are the key properties of N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine?

N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine has a molecular weight of 454.80 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine is sourced from PubChem (CID 145165864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).