4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide

C22H24IN5O4S — CID 3319012

About 4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide

4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 3319012) has the molecular formula C22H24IN5O4S and a molecular weight of 581.44 g/mol. Its IUPAC name is 4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

• Compound Name: 4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
• PubChem CID: 3319012
• Molecular Formula: C22H24IN5O4S
• Molecular Weight: 581.44 g/mol
• Exact Mass: 581.06
• IUPAC Name: 4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
• SMILES: O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccc(I)cc1
• InChI: InChI=1S/C22H24IN5O4S/c23-17-3-1-16(2-4-17)21(29)24-22(33)27-9-7-25(8-10-27)18-5-6-19(28(30)31)20(15-18)26-11-13-32-14-12-26/h1-6,15H,7-14H2,(H,24,29,33)
• InChIKey: YJPCDQLQHKRJPU-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 91.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.44
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?

The IUPAC name of 4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide (CID 3319012) is 4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

What is the SMILES notation for 4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?

The canonical SMILES for 4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide is O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccc(I)cc1.

What is the InChIKey of 4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?

The InChIKey is YJPCDQLQHKRJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN5O4S/c23-17-3-1-16(2-4-17)21(29)24-22(33)27-9-7-25(8-10-27)18-5-6-19(28(30)31)20(15-18)26-11-13-32-14-12-26/h1-6,15H,7-14H2,(H,24,29,33).

What are the key properties of 4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?

4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 581.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 3319012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).