3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C23H20Cl2N4O2S2 — CID 3792295

About 3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 3792295) has the molecular formula C23H20Cl2N4O2S2 and a molecular weight of 519.48 g/mol. Its IUPAC name is 3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• PubChem CID: 3792295
• Molecular Formula: C23H20Cl2N4O2S2
• Molecular Weight: 519.48 g/mol
• Exact Mass: 518.04
• IUPAC Name: 3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H20Cl2N4O2S2/c24-18-8-3-15(14-19(18)25)21(30)27-23(32)26-16-4-6-17(7-5-16)28-9-11-29(12-10-28)22(31)20-2-1-13-33-20/h1-8,13-14H,9-12H2,(H2,26,27,30,32)
• InChIKey: BAWVXYIYHFWICH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 3792295) is 3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The InChIKey is BAWVXYIYHFWICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S2/c24-18-8-3-15(14-19(18)25)21(30)27-23(32)26-16-4-6-17(7-5-16)28-9-11-29(12-10-28)22(31)20-2-1-13-33-20/h1-8,13-14H,9-12H2,(H2,26,27,30,32).

What are the key properties of 3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 519.48 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3792295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).