1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C25H17Cl2F6N3OS — CID 169227804

About 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 169227804) has the molecular formula C25H17Cl2F6N3OS and a molecular weight of 592.39 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 169227804
• Molecular Formula: C25H17Cl2F6N3OS
• Molecular Weight: 592.39 g/mol
• Exact Mass: 591.04
• IUPAC Name: 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1NC(=S)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H17Cl2F6N3OS/c1-13-7-14(5-6-20(13)35-22(38)34-19-4-2-3-15(10-19)24(28,29)30)21-12-23(37-36-21,25(31,32)33)16-8-17(26)11-18(27)9-16/h2-11H,12H2,1H3,(H2,34,35,38)
• InChIKey: LBUNWYQRHGHRAF-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.39
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 169227804) is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

What is the SMILES notation for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The canonical SMILES for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1NC(=S)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The InChIKey is LBUNWYQRHGHRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F6N3OS/c1-13-7-14(5-6-20(13)35-22(38)34-19-4-2-3-15(10-19)24(28,29)30)21-12-23(37-36-21,25(31,32)33)16-8-17(26)11-18(27)9-16/h2-11H,12H2,1H3,(H2,34,35,38).

What are the key properties of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 592.39 g/mol, XLogP of 8.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 169227804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).