1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea

C24H24N4O2S3 — CID 5165237

About 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea

1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea (PubChem CID 5165237) has the molecular formula C24H24N4O2S3 and a molecular weight of 496.68 g/mol. Its IUPAC name is 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
• PubChem CID: 5165237
• Molecular Formula: C24H24N4O2S3
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.11
• IUPAC Name: 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
• SMILES: Cc1ccc2nc(-c3ccc(NC(=S)Nc4cc(S(=O)(=O)N(C)C)ccc4C)cc3)sc2c1
• InChI: InChI=1S/C24H24N4O2S3/c1-15-5-12-20-22(13-15)32-23(26-20)17-7-9-18(10-8-17)25-24(31)27-21-14-19(11-6-16(21)2)33(29,30)28(3)4/h5-14H,1-4H3,(H2,25,27,31)
• InChIKey: CSAFEYHLIANYQY-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?

The IUPAC name of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea (CID 5165237) is 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea.

What is the SMILES notation for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?

The canonical SMILES for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea is Cc1ccc2nc(-c3ccc(NC(=S)Nc4cc(S(=O)(=O)N(C)C)ccc4C)cc3)sc2c1.

What is the InChIKey of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?

The InChIKey is CSAFEYHLIANYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S3/c1-15-5-12-20-22(13-15)32-23(26-20)17-7-9-18(10-8-17)25-24(31)27-21-14-19(11-6-16(21)2)33(29,30)28(3)4/h5-14H,1-4H3,(H2,25,27,31).

What are the key properties of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?

1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea has a molecular weight of 496.68 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea is sourced from PubChem (CID 5165237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).