1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea

C24H25N7O3S2 — CID 25039554

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea (PubChem CID 25039554) has the molecular formula C24H25N7O3S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea.

Molecular Properties

• Compound Name: 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea
• PubChem CID: 25039554
• Molecular Formula: C24H25N7O3S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.15
• IUPAC Name: 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)n1
• InChI: InChI=1S/C24H25N7O3S2/c1-15-14-16(2)26-23(25-15)29-36(33,34)20-12-10-18(11-13-20)27-24(35)28-21-17(3)30(4)31(22(21)32)19-8-6-5-7-9-19/h5-14H,1-4H3,(H,25,26,29)(H2,27,28,35)
• InChIKey: SCCUKMSPNQZFSK-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 122.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea?

The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea (CID 25039554) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea.

What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea?

The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)n1.

What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea?

The InChIKey is SCCUKMSPNQZFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S2/c1-15-14-16(2)26-23(25-15)29-36(33,34)20-12-10-18(11-13-20)27-24(35)28-21-17(3)30(4)31(22(21)32)19-8-6-5-7-9-19/h5-14H,1-4H3,(H,25,26,29)(H2,27,28,35).

What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea?

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea has a molecular weight of 523.64 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 25039554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).