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

C31H29F5N6O2S — CID 90439141

About (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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-(4-fluoro-2-propan-2-ylphenyl)-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 90439141) has the molecular formula C31H29F5N6O2S and a molecular weight of 644.67 g/mol. Its IUPAC name is (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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-(4-fluoro-2-propan-2-ylphenyl)-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: 90439141
• Molecular Formula: C31H29F5N6O2S
• Molecular Weight: 644.67 g/mol
• Exact Mass: 644.20
• IUPAC Name: (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: CC(C)c1cc(F)ccc1N1CCCS/C1=N\C(=O)NCC(F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H29F5N6O2S/c1-19(2)25-16-22(32)8-13-27(25)41-14-3-15-45-30(41)39-29(43)37-17-26(33)20-4-6-21(7-5-20)28-38-18-42(40-28)23-9-11-24(12-10-23)44-31(34,35)36/h4-13,16,18-19,26H,3,14-15,17H2,1-2H3,(H,37,43)/b39-30-
• InChIKey: GBOMEDWEYFPQIY-RRCMXBARSA-N
• XLogP: 7.82
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.67
LogP ≤ 5	7.82
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-(4-fluoro-2-propan-2-ylphenyl)-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-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 90439141) is (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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-(4-fluoro-2-propan-2-ylphenyl)-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-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is CC(C)c1cc(F)ccc1N1CCCS/C1=N\C(=O)NCC(F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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 GBOMEDWEYFPQIY-RRCMXBARSA-N. The full InChI is InChI=1S/C31H29F5N6O2S/c1-19(2)25-16-22(32)8-13-27(25)41-14-3-15-45-30(41)39-29(43)37-17-26(33)20-4-6-21(7-5-20)28-38-18-42(40-28)23-9-11-24(12-10-23)44-31(34,35)36/h4-13,16,18-19,26H,3,14-15,17H2,1-2H3,(H,37,43)/b39-30-.

What are the key properties of (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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-(4-fluoro-2-propan-2-ylphenyl)-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 644.67 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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 90439141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).