1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea

C32H32F4N6O2S — CID 123263744

About 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea

1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea (PubChem CID 123263744) has the molecular formula C32H32F4N6O2S and a molecular weight of 640.71 g/mol. Its IUPAC name is 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea
• PubChem CID: 123263744
• Molecular Formula: C32H32F4N6O2S
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.22
• IUPAC Name: 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea
• SMILES: CCCc1ccc(C)cc1N1CCCSC1=NC(=O)NCC(F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H32F4N6O2S/c1-3-5-23-7-6-21(2)18-28(23)41-16-4-17-45-31(41)39-30(43)37-19-27(33)22-8-10-24(11-9-22)29-38-20-42(40-29)25-12-14-26(15-13-25)44-32(34,35)36/h6-15,18,20,27H,3-5,16-17,19H2,1-2H3,(H,37,43)
• InChIKey: DHUPUOSWILZIDX-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	7.81
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 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea?

The IUPAC name of 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea (CID 123263744) is 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea.

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

The canonical SMILES for 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea is CCCc1ccc(C)cc1N1CCCSC1=NC(=O)NCC(F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is DHUPUOSWILZIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N6O2S/c1-3-5-23-7-6-21(2)18-28(23)41-16-4-17-45-31(41)39-30(43)37-19-27(33)22-8-10-24(11-9-22)29-38-20-42(40-29)25-12-14-26(15-13-25)44-32(34,35)36/h6-15,18,20,27H,3-5,16-17,19H2,1-2H3,(H,37,43).

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

1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea has a molecular weight of 640.71 g/mol, XLogP of 7.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea is sourced from PubChem (CID 123263744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).