1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea

C26H27N5O4S2 — CID 25043553

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea (PubChem CID 25043553) has the molecular formula C26H27N5O4S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea.

Molecular Properties

• Compound Name: 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea
• PubChem CID: 25043553
• Molecular Formula: C26H27N5O4S2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.15
• IUPAC Name: 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea
• SMILES: COc1ccccc1NS(=O)(=O)c1cc(C)ccc1NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C26H27N5O4S2/c1-17-14-15-21(23(16-17)37(33,34)29-20-12-8-9-13-22(20)35-4)27-26(36)28-24-18(2)30(3)31(25(24)32)19-10-6-5-7-11-19/h5-16,29H,1-4H3,(H2,27,28,36)
• InChIKey: DFWWRSYKMQZPNA-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 106.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[2-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea?

The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea (CID 25043553) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea.

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

The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea is COc1ccccc1NS(=O)(=O)c1cc(C)ccc1NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O.

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

The InChIKey is DFWWRSYKMQZPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S2/c1-17-14-15-21(23(16-17)37(33,34)29-20-12-8-9-13-22(20)35-4)27-26(36)28-24-18(2)30(3)31(25(24)32)19-10-6-5-7-11-19/h5-16,29H,1-4H3,(H2,27,28,36).

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

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea has a molecular weight of 537.67 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea is sourced from PubChem (CID 25043553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).