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

C21H24N4O3S2 — CID 25048651

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

1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 25048651) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-propan-2-ylphenyl)thiourea
• PubChem CID: 25048651
• Molecular Formula: C21H24N4O3S2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.13
• IUPAC Name: 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-propan-2-ylphenyl)thiourea
• SMILES: Cc1noc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C(C)C)cc3)cc2)c1C
• InChI: InChI=1S/C21H24N4O3S2/c1-13(2)16-5-7-17(8-6-16)22-21(29)23-18-9-11-19(12-10-18)30(26,27)25-20-14(3)15(4)24-28-20/h5-13,25H,1-4H3,(H2,22,23,29)
• InChIKey: JMRXUCYHSZHETE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 96.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
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-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-propan-2-ylphenyl)thiourea?

The IUPAC name of 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-propan-2-ylphenyl)thiourea (CID 25048651) is 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-propan-2-ylphenyl)thiourea.

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

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

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

The InChIKey is JMRXUCYHSZHETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-13(2)16-5-7-17(8-6-16)22-21(29)23-18-9-11-19(12-10-18)30(26,27)25-20-14(3)15(4)24-28-20/h5-13,25H,1-4H3,(H2,22,23,29).

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

1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 444.58 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 25048651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).