(1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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

C33H33F3N6O2S — CID 118898389

About (1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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

(1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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 118898389) has the molecular formula C33H33F3N6O2S and a molecular weight of 634.73 g/mol. Its IUPAC name is (1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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: (1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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: 118898389
• Molecular Formula: C33H33F3N6O2S
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.23
• IUPAC Name: (1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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: CC1CS/C(=N\C(=O)NC2Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3C2)N(c2ccccc2C(C)C)C1
• InChI: InChI=1S/C33H33F3N6O2S/c1-20(2)28-6-4-5-7-29(28)41-17-21(3)18-45-32(41)39-31(43)38-25-15-22-8-9-23(14-24(22)16-25)30-37-19-42(40-30)26-10-12-27(13-11-26)44-33(34,35)36/h4-14,19-21,25H,15-18H2,1-3H3,(H,38,43)/b39-32-
• InChIKey: IOHNYKCSYRYIPH-IJGATTDUSA-N
• XLogP: 7.38
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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 (1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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 118898389) is (1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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 (1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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 (1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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 CC1CS/C(=N\C(=O)NC2Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3C2)N(c2ccccc2C(C)C)C1.

What is the InChIKey of (1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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 IOHNYKCSYRYIPH-IJGATTDUSA-N. The full InChI is InChI=1S/C33H33F3N6O2S/c1-20(2)28-6-4-5-7-29(28)41-17-21(3)18-45-32(41)39-31(43)38-25-15-22-8-9-23(14-24(22)16-25)30-37-19-42(40-30)26-10-12-27(13-11-26)44-33(34,35)36/h4-14,19-21,25H,15-18H2,1-3H3,(H,38,43)/b39-32-.

What are the key properties of (1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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?

(1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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 634.73 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[5-methyl-3-(2-propan-2-ylphenyl)-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 118898389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).