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

C23H19Cl3N4O3S — CID 17317994

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

3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17317994) has the molecular formula C23H19Cl3N4O3S and a molecular weight of 537.86 g/mol. Its IUPAC name is 3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• PubChem CID: 17317994
• Molecular Formula: C23H19Cl3N4O3S
• Molecular Weight: 537.86 g/mol
• Exact Mass: 536.02
• IUPAC Name: 3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H19Cl3N4O3S/c24-16-5-3-14(12-17(16)25)21(31)28-23(34)27-15-4-6-19(18(26)13-15)29-7-9-30(10-8-29)22(32)20-2-1-11-33-20/h1-6,11-13H,7-10H2,(H2,27,28,31,34)
• InChIKey: MWMHSJQSHRMHIQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.86
LogP ≤ 5	5.33
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-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17317994) is 3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is MWMHSJQSHRMHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N4O3S/c24-16-5-3-14(12-17(16)25)21(31)28-23(34)27-15-4-6-19(18(26)13-15)29-7-9-30(10-8-29)22(32)20-2-1-11-33-20/h1-6,11-13H,7-10H2,(H2,27,28,31,34).

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

3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 537.86 g/mol, XLogP of 5.33, 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-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17317994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).