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

C32H33F5N6O2S — CID 162089573

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

1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(3-methyl-2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3-thiazinan-2-ylidene]urea (PubChem CID 162089573) has the molecular formula C32H33F5N6O2S and a molecular weight of 660.71 g/mol. Its IUPAC name is 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(3-methyl-2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3-thiazinan-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(3-methyl-2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3-thiazinan-2-ylidene]urea
• PubChem CID: 162089573
• Molecular Formula: C32H33F5N6O2S
• Molecular Weight: 660.71 g/mol
• Exact Mass: 660.23
• IUPAC Name: 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(3-methyl-2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3-thiazinan-2-ylidene]urea
• SMILES: CC(C)C1=C(N2CCCSC2=NC(=O)NC(F)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)C=CCC1C
• InChI: InChI=1S/C32H33F5N6O2S/c1-19(2)26-20(3)6-4-7-25(26)42-16-5-17-46-31(42)40-30(44)39-28(34)27(33)21-8-10-22(11-9-21)29-38-18-43(41-29)23-12-14-24(15-13-23)45-32(35,36)37/h4,7-15,18-20,27-28H,5-6,16-17H2,1-3H3,(H,39,44)
• InChIKey: ZDKOSBDMHSMWSX-UHFFFAOYSA-N
• XLogP: 8.15
• 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	660.71
LogP ≤ 5	8.15
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 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(3-methyl-2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3-thiazinan-2-ylidene]urea?

The IUPAC name of 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(3-methyl-2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3-thiazinan-2-ylidene]urea (CID 162089573) is 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(3-methyl-2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3-thiazinan-2-ylidene]urea.

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

The canonical SMILES for 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(3-methyl-2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3-thiazinan-2-ylidene]urea is CC(C)C1=C(N2CCCSC2=NC(=O)NC(F)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)C=CCC1C.

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

The InChIKey is ZDKOSBDMHSMWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F5N6O2S/c1-19(2)26-20(3)6-4-7-25(26)42-16-5-17-46-31(42)40-30(44)39-28(34)27(33)21-8-10-22(11-9-21)29-38-18-43(41-29)23-12-14-24(15-13-23)45-32(35,36)37/h4,7-15,18-20,27-28H,5-6,16-17H2,1-3H3,(H,39,44).

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

1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(3-methyl-2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3-thiazinan-2-ylidene]urea has a molecular weight of 660.71 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(3-methyl-2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3-thiazinan-2-ylidene]urea is sourced from PubChem (CID 162089573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).