(1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

C31H30F4N6O2S — CID 90438653

About (1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

(1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 90438653) has the molecular formula C31H30F4N6O2S and a molecular weight of 626.68 g/mol. Its IUPAC name is (1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• PubChem CID: 90438653
• Molecular Formula: C31H30F4N6O2S
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.21
• IUPAC Name: (1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: CCc1ccccc1N1/C(=N/C(=O)NCC(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C
• InChI: InChI=1S/C31H30F4N6O2S/c1-3-21-6-4-5-7-27(21)41-20(2)16-17-44-30(41)38-29(42)36-18-26(32)22-8-10-23(11-9-22)28-37-19-40(39-28)24-12-14-25(15-13-24)43-31(33,34)35/h4-15,19-20,26H,3,16-18H2,1-2H3,(H,36,42)/b38-30-
• InChIKey: VWMOHUHARZDHLW-ZREQDNEKSA-N
• XLogP: 7.50
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	7.50
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-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The IUPAC name of (1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 90438653) is (1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

What is the SMILES notation for (1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The canonical SMILES for (1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is CCc1ccccc1N1/C(=N/C(=O)NCC(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C.

What is the InChIKey of (1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The InChIKey is VWMOHUHARZDHLW-ZREQDNEKSA-N. The full InChI is InChI=1S/C31H30F4N6O2S/c1-3-21-6-4-5-7-27(21)41-20(2)16-17-44-30(41)38-29(42)36-18-26(32)22-8-10-23(11-9-22)28-37-19-40(39-28)24-12-14-25(15-13-24)43-31(33,34)35/h4-15,19-20,26H,3,16-18H2,1-2H3,(H,36,42)/b38-30-.

What are the key properties of (1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

(1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 626.68 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 90438653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).