5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide

C25H24BrN3O2S2 — CID 17317319

About 5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide

5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 17317319) has the molecular formula C25H24BrN3O2S2 and a molecular weight of 542.52 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide
• PubChem CID: 17317319
• Molecular Formula: C25H24BrN3O2S2
• Molecular Weight: 542.52 g/mol
• Exact Mass: 541.05
• IUPAC Name: 5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)c2C#N)C1
• InChI: InChI=1S/C25H24BrN3O2S2/c1-25(2,3)15-6-9-17-18(13-27)23(33-21(17)12-15)29-24(32)28-22(30)20-11-10-19(31-20)14-4-7-16(26)8-5-14/h4-5,7-8,10-11,15H,6,9,12H2,1-3H3,(H2,28,29,30,32)
• InChIKey: DHLAFDDGOYPDBM-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 78.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide (CID 17317319) is 5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide.

What is the SMILES notation for 5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide?

The canonical SMILES for 5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)c2C#N)C1.

What is the InChIKey of 5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide?

The InChIKey is DHLAFDDGOYPDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O2S2/c1-25(2,3)15-6-9-17-18(13-27)23(33-21(17)12-15)29-24(32)28-22(30)20-11-10-19(31-20)14-4-7-16(26)8-5-14/h4-5,7-8,10-11,15H,6,9,12H2,1-3H3,(H2,28,29,30,32).

What are the key properties of 5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide?

5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 542.52 g/mol, XLogP of 6.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17317319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).