N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide

C27H27ClN4O2S — CID 3351532

About N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide

N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 3351532) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide
• PubChem CID: 3351532
• Molecular Formula: C27H27ClN4O2S
• Molecular Weight: 507.06 g/mol
• Exact Mass: 506.15
• IUPAC Name: N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide
• SMILES: Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cc1C
• InChI: InChI=1S/C27H27ClN4O2S/c1-18-3-4-21(17-19(18)2)25(33)30-27(35)29-23-9-11-24(12-10-23)31-13-15-32(16-14-31)26(34)20-5-7-22(28)8-6-20/h3-12,17H,13-16H2,1-2H3,(H2,29,30,33,35)
• InChIKey: FSUYEGSUVMGXGG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.06
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide?

The IUPAC name of N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide (CID 3351532) is N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide.

What is the SMILES notation for N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide?

The canonical SMILES for N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cc1C.

What is the InChIKey of N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide?

The InChIKey is FSUYEGSUVMGXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S/c1-18-3-4-21(17-19(18)2)25(33)30-27(35)29-23-9-11-24(12-10-23)31-13-15-32(16-14-31)26(34)20-5-7-22(28)8-6-20/h3-12,17H,13-16H2,1-2H3,(H2,29,30,33,35).

What are the key properties of N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide?

N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 507.06 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 3351532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).