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

C24H25N7O5S2 — CID 134131342

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

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (PubChem CID 134131342) has the molecular formula C24H25N7O5S2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.

Molecular Properties

• Compound Name: 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
• PubChem CID: 134131342
• Molecular Formula: C24H25N7O5S2
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.14
• IUPAC Name: 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
• SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)nc(OC)n1
• InChI: InChI=1S/C24H25N7O5S2/c1-15-21(22(32)31(30(15)2)17-8-6-5-7-9-17)28-24(37)25-16-10-12-18(13-11-16)38(33,34)29-19-14-20(35-3)27-23(26-19)36-4/h5-14H,1-4H3,(H2,25,28,37)(H,26,27,29)
• InChIKey: OQFPUSKSQZGAAT-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 141.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (CID 134131342) is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.

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

The canonical SMILES for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)nc(OC)n1.

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

The InChIKey is OQFPUSKSQZGAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O5S2/c1-15-21(22(32)31(30(15)2)17-8-6-5-7-9-17)28-24(37)25-16-10-12-18(13-11-16)38(33,34)29-19-14-20(35-3)27-23(26-19)36-4/h5-14H,1-4H3,(H2,25,28,37)(H,26,27,29).

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

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea has a molecular weight of 555.64 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is sourced from PubChem (CID 134131342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).