1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea

C32H31F3N6O2S — CID 149293472

About 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea

1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea (PubChem CID 149293472) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea
• PubChem CID: 149293472
• Molecular Formula: C32H31F3N6O2S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.22
• IUPAC Name: 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea
• SMILES: C/C(NC(=O)N=C1SCCCN1c1c(C)cccc1C)=C(/C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H31F3N6O2S/c1-20-7-5-8-21(2)28(20)40-17-6-18-44-31(40)38-30(42)37-23(4)22(3)24-9-11-25(12-10-24)29-36-19-41(39-29)26-13-15-27(16-14-26)43-32(33,34)35/h5,7-16,19H,6,17-18H2,1-4H3,(H,37,42)/b23-22+,38-31?
• InChIKey: XVHYSONLSIAXKB-UUOOLHALSA-N
• XLogP: 7.91
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	7.91
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-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea?

The IUPAC name of 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea (CID 149293472) is 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea.

What is the SMILES notation for 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea?

The canonical SMILES for 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea is C/C(NC(=O)N=C1SCCCN1c1c(C)cccc1C)=C(/C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea?

The InChIKey is XVHYSONLSIAXKB-UUOOLHALSA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-20-7-5-8-21(2)28(20)40-17-6-18-44-31(40)38-30(42)37-23(4)22(3)24-9-11-25(12-10-24)29-36-19-41(39-29)26-13-15-27(16-14-26)43-32(33,34)35/h5,7-16,19H,6,17-18H2,1-4H3,(H,37,42)/b23-22+,38-31?.

What are the key properties of 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea?

1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea has a molecular weight of 620.70 g/mol, XLogP of 7.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea is sourced from PubChem (CID 149293472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).