N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide

C20H19BrFN3S — CID 3754157

About N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide

N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide (PubChem CID 3754157) has the molecular formula C20H19BrFN3S and a molecular weight of 432.36 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide.

Molecular Properties

• Compound Name: N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
• PubChem CID: 3754157
• Molecular Formula: C20H19BrFN3S
• Molecular Weight: 432.36 g/mol
• Exact Mass: 431.05
• IUPAC Name: N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
• SMILES: CCC1c2[nH]c3ccccc3c2CCN1C(=S)Nc1ccc(F)cc1Br
• InChI: InChI=1S/C20H19BrFN3S/c1-2-18-19-14(13-5-3-4-6-16(13)23-19)9-10-25(18)20(26)24-17-8-7-12(22)11-15(17)21/h3-8,11,18,23H,2,9-10H2,1H3,(H,24,26)
• InChIKey: DWVLKACBRNQIGE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 31.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.36
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?

The IUPAC name of N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide (CID 3754157) is N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide.

What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?

The canonical SMILES for N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide is CCC1c2[nH]c3ccccc3c2CCN1C(=S)Nc1ccc(F)cc1Br.

What is the InChIKey of N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?

The InChIKey is DWVLKACBRNQIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3S/c1-2-18-19-14(13-5-3-4-6-16(13)23-19)9-10-25(18)20(26)24-17-8-7-12(22)11-15(17)21/h3-8,11,18,23H,2,9-10H2,1H3,(H,24,26).

What are the key properties of N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?

N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide has a molecular weight of 432.36 g/mol, XLogP of 5.78, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide is sourced from PubChem (CID 3754157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).