N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C25H22ClN5O5S — CID 17314836

About N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17314836) has the molecular formula C25H22ClN5O5S and a molecular weight of 540.00 g/mol. Its IUPAC name is N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 17314836
• Molecular Formula: C25H22ClN5O5S
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.10
• IUPAC Name: N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H22ClN5O5S/c26-20-7-2-1-6-19(20)24(33)27-17-4-3-5-18(15-17)28-25(37)29-23(32)16-8-9-21(22(14-16)31(34)35)30-10-12-36-13-11-30/h1-9,14-15H,10-13H2,(H,27,33)(H2,28,29,32,37)
• InChIKey: RXZGSYPXUFNRKJ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 125.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17314836) is N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is RXZGSYPXUFNRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O5S/c26-20-7-2-1-6-19(20)24(33)27-17-4-3-5-18(15-17)28-25(37)29-23(32)16-8-9-21(22(14-16)31(34)35)30-10-12-36-13-11-30/h1-9,14-15H,10-13H2,(H,27,33)(H2,28,29,32,37).

What are the key properties of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 540.00 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17314836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).