1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

C33H31F3N6O3S — CID 153003104

About 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (PubChem CID 153003104) has the molecular formula C33H31F3N6O3S and a molecular weight of 648.71 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-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-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
• PubChem CID: 153003104
• Molecular Formula: C33H31F3N6O3S
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.21
• IUPAC Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CCSC2=NC(=O)NC2Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3C2)c1
• InChI: InChI=1S/C33H31F3N6O3S/c1-19(2)27-11-4-20(3)14-28(27)42-29(43)12-13-46-32(42)39-31(44)38-24-16-21-5-6-22(15-23(21)17-24)30-37-18-41(40-30)25-7-9-26(10-8-25)45-33(34,35)36/h4-11,14-15,18-19,24H,12-13,16-17H2,1-3H3,(H,38,44)
• InChIKey: UYNYJJOGHLZUFU-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-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-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (CID 153003104) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-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-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-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-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea is Cc1ccc(C(C)C)c(N2C(=O)CCSC2=NC(=O)NC2Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3C2)c1.

What is the InChIKey of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The InChIKey is UYNYJJOGHLZUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O3S/c1-19(2)27-11-4-20(3)14-28(27)42-29(43)12-13-46-32(42)39-31(44)38-24-16-21-5-6-22(15-23(21)17-24)30-37-18-41(40-30)25-7-9-26(10-8-25)45-33(34,35)36/h4-11,14-15,18-19,24H,12-13,16-17H2,1-3H3,(H,38,44).

What are the key properties of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-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 648.71 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazinan-2-ylidene]-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 153003104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).