1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

C31H31F3N6O2S — CID 154046349

About 1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 154046349) has the molecular formula C31H31F3N6O2S and a molecular weight of 608.69 g/mol. Its IUPAC name is 1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 154046349
• Molecular Formula: C31H31F3N6O2S
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.22
• IUPAC Name: 1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: CCc1ccccc1N1CCCSC1=NC(=O)NCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H31F3N6O2S/c1-2-23-8-3-4-9-27(23)39-19-6-20-43-30(39)37-29(41)35-18-5-7-22-10-12-24(13-11-22)28-36-21-40(38-28)25-14-16-26(17-15-25)42-31(32,33)34/h3-4,8-17,21H,2,5-7,18-20H2,1H3,(H,35,41)
• InChIKey: HUOCMPROXLPXKR-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of 1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 154046349) is 1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

What is the SMILES notation for 1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The canonical SMILES for 1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is CCc1ccccc1N1CCCSC1=NC(=O)NCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The InChIKey is HUOCMPROXLPXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2S/c1-2-23-8-3-4-9-27(23)39-19-6-20-43-30(39)37-29(41)35-18-5-7-22-10-12-24(13-11-22)28-36-21-40(38-28)25-14-16-26(17-15-25)42-31(32,33)34/h3-4,8-17,21H,2,5-7,18-20H2,1H3,(H,35,41).

What are the key properties of 1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 608.69 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 154046349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).