2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide

C27H24ClIN4O2S — CID 43913704

About 2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide

2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 43913704) has the molecular formula C27H24ClIN4O2S and a molecular weight of 630.94 g/mol. Its IUPAC name is 2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
• PubChem CID: 43913704
• Molecular Formula: C27H24ClIN4O2S
• Molecular Weight: 630.94 g/mol
• Exact Mass: 630.04
• IUPAC Name: 2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1cc(I)ccc1Cl
• InChI: InChI=1S/C27H24ClIN4O2S/c28-24-12-7-20(29)18-23(24)26(35)31-27(36)30-21-8-10-22(11-9-21)32-14-16-33(17-15-32)25(34)13-6-19-4-2-1-3-5-19/h1-13,18H,14-17H2,(H2,30,31,35,36)/b13-6+
• InChIKey: ARLPYTWTTVCKSD-AWNIVKPZSA-N
• XLogP: 5.43
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.94
LogP ≤ 5	5.43
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 43913704) is 2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1cc(I)ccc1Cl.

What is the InChIKey of 2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The InChIKey is ARLPYTWTTVCKSD-AWNIVKPZSA-N. The full InChI is InChI=1S/C27H24ClIN4O2S/c28-24-12-7-20(29)18-23(24)26(35)31-27(36)30-21-8-10-22(11-9-21)32-14-16-33(17-15-32)25(34)13-6-19-4-2-1-3-5-19/h1-13,18H,14-17H2,(H2,30,31,35,36)/b13-6+.

What are the key properties of 2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?

2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 630.94 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43913704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).