(3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea

C32H31F5N6O2S — CID 90438461

About (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea

(3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea (PubChem CID 90438461) has the molecular formula C32H31F5N6O2S and a molecular weight of 658.70 g/mol. Its IUPAC name is (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea
• PubChem CID: 90438461
• Molecular Formula: C32H31F5N6O2S
• Molecular Weight: 658.70 g/mol
• Exact Mass: 658.21
• IUPAC Name: (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea
• SMILES: Cc1ccc(C(C)C)c(N2CCCS/C2=N\C(=O)NC(F)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C32H31F5N6O2S/c1-19(2)25-14-5-20(3)17-26(25)42-15-4-16-46-31(42)40-30(44)39-28(34)27(33)21-6-8-22(9-7-21)29-38-18-43(41-29)23-10-12-24(13-11-23)45-32(35,36)37/h5-14,17-19,27-28H,4,15-16H2,1-3H3,(H,39,44)/b40-31-
• InChIKey: PJPFUIJJUFDKQV-JLQWMSMUSA-N
• XLogP: 8.28
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.70
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The IUPAC name of (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea (CID 90438461) is (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea is Cc1ccc(C(C)C)c(N2CCCS/C2=N\C(=O)NC(F)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The InChIKey is PJPFUIJJUFDKQV-JLQWMSMUSA-N. The full InChI is InChI=1S/C32H31F5N6O2S/c1-19(2)25-14-5-20(3)17-26(25)42-15-4-16-46-31(42)40-30(44)39-28(34)27(33)21-6-8-22(9-7-21)29-38-18-43(41-29)23-10-12-24(13-11-23)45-32(35,36)37/h5-14,17-19,27-28H,4,15-16H2,1-3H3,(H,39,44)/b40-31-.

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

(3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea has a molecular weight of 658.70 g/mol, XLogP of 8.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea is sourced from PubChem (CID 90438461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).