1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea

C24H22N4O4S2 — CID 25035426

About 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea

1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea (PubChem CID 25035426) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea
• PubChem CID: 25035426
• Molecular Formula: C24H22N4O4S2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.11
• IUPAC Name: 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea
• SMILES: Cc1noc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Oc4ccccc4)cc3)cc2)c1C
• InChI: InChI=1S/C24H22N4O4S2/c1-16-17(2)27-32-23(16)28-34(29,30)22-14-10-19(11-15-22)26-24(33)25-18-8-12-21(13-9-18)31-20-6-4-3-5-7-20/h3-15,28H,1-2H3,(H2,25,26,33)
• InChIKey: OBARTGGJWWOGDF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 105.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea?

The IUPAC name of 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea (CID 25035426) is 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea.

What is the SMILES notation for 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea?

The canonical SMILES for 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea is Cc1noc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Oc4ccccc4)cc3)cc2)c1C.

What is the InChIKey of 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea?

The InChIKey is OBARTGGJWWOGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-16-17(2)27-32-23(16)28-34(29,30)22-14-10-19(11-15-22)26-24(33)25-18-8-12-21(13-9-18)31-20-6-4-3-5-7-20/h3-15,28H,1-2H3,(H2,25,26,33).

What are the key properties of 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea?

1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 494.60 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 25035426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).