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

C33H33F3N6O2S — CID 123932066

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

1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea (PubChem CID 123932066) has the molecular formula C33H33F3N6O2S and a molecular weight of 634.73 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]cyclopentyl]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]cyclopentyl]urea
• PubChem CID: 123932066
• Molecular Formula: C33H33F3N6O2S
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.23
• 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]cyclopentyl]urea
• SMILES: CCc1ccccc1N1CCCSC1=NC(=O)NC1CCC(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)C1
• InChI: InChI=1S/C33H33F3N6O2S/c1-2-22-6-3-4-7-29(22)41-18-5-19-45-32(41)39-31(43)38-26-13-12-25(20-26)23-8-10-24(11-9-23)30-37-21-42(40-30)27-14-16-28(17-15-27)44-33(34,35)36/h3-4,6-11,14-17,21,25-26H,2,5,12-13,18-20H2,1H3,(H,38,43)
• InChIKey: IAKQAOSJPKEKCK-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	7.74
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-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]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]cyclopentyl]urea (CID 123932066) is 1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]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]cyclopentyl]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]cyclopentyl]urea is CCc1ccccc1N1CCCSC1=NC(=O)NC1CCC(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)C1.

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]cyclopentyl]urea?

The InChIKey is IAKQAOSJPKEKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O2S/c1-2-22-6-3-4-7-29(22)41-18-5-19-45-32(41)39-31(43)38-26-13-12-25(20-26)23-8-10-24(11-9-23)30-37-21-42(40-30)27-14-16-28(17-15-27)44-33(34,35)36/h3-4,6-11,14-17,21,25-26H,2,5,12-13,18-20H2,1H3,(H,38,43).

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]cyclopentyl]urea?

1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea has a molecular weight of 634.73 g/mol, XLogP of 7.74, 7 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]cyclopentyl]urea is sourced from PubChem (CID 123932066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).