1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

C28H25F3N6O3S — CID 118909724

About 1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (PubChem CID 118909724) has the molecular formula C28H25F3N6O3S and a molecular weight of 582.61 g/mol. Its IUPAC name is 1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
• PubChem CID: 118909724
• Molecular Formula: C28H25F3N6O3S
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.17
• IUPAC Name: 1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
• SMILES: COc1ccc(NC(=S)NC(=O)NC2Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3C2)c(C)c1
• InChI: InChI=1S/C28H25F3N6O3S/c1-16-11-23(39-2)9-10-24(16)34-27(41)35-26(38)33-20-13-17-3-4-18(12-19(17)14-20)25-32-15-37(36-25)21-5-7-22(8-6-21)40-28(29,30)31/h3-12,15,20H,13-14H2,1-2H3,(H3,33,34,35,38,41)
• InChIKey: GVNKIHOOSLFRET-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 102.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	5.31
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-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The IUPAC name of 1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (CID 118909724) is 1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea.

What is the SMILES notation for 1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The canonical SMILES for 1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea is COc1ccc(NC(=S)NC(=O)NC2Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3C2)c(C)c1.

What is the InChIKey of 1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The InChIKey is GVNKIHOOSLFRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O3S/c1-16-11-23(39-2)9-10-24(16)34-27(41)35-26(38)33-20-13-17-3-4-18(12-19(17)14-20)25-32-15-37(36-25)21-5-7-22(8-6-21)40-28(29,30)31/h3-12,15,20H,13-14H2,1-2H3,(H3,33,34,35,38,41).

What are the key properties of 1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea has a molecular weight of 582.61 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxy-2-methylphenyl)carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea is sourced from PubChem (CID 118909724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).