N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C24H26N6O4S — CID 17113805

About N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17113805) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 17113805
• Molecular Formula: C24H26N6O4S
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.17
• IUPAC Name: N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C24H26N6O4S/c1-15-20(16(2)28-27-15)13-17-3-6-19(7-4-17)25-24(35)26-23(31)18-5-8-21(22(14-18)30(32)33)29-9-11-34-12-10-29/h3-8,14H,9-13H2,1-2H3,(H,27,28)(H2,25,26,31,35)
• InChIKey: RNZGJIFKAQYSBV-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 125.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	3.49
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-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17113805) is N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is RNZGJIFKAQYSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-15-20(16(2)28-27-15)13-17-3-6-19(7-4-17)25-24(35)26-23(31)18-5-8-21(22(14-18)30(32)33)29-9-11-34-12-10-29/h3-8,14H,9-13H2,1-2H3,(H,27,28)(H2,25,26,31,35).

What are the key properties of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 494.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17113805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).