(1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea

C33H35F3N6O2S — CID 90438608

About (1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea

(1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea (PubChem CID 90438608) has the molecular formula C33H35F3N6O2S and a molecular weight of 636.74 g/mol. Its IUPAC name is (1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea
• PubChem CID: 90438608
• Molecular Formula: C33H35F3N6O2S
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.25
• IUPAC Name: (1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea
• SMILES: CCc1ccccc1N1CCCS/C1=N\C(=O)NC(C)CCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C33H35F3N6O2S/c1-3-25-10-4-5-11-29(25)41-20-7-21-45-32(41)39-31(43)38-23(2)8-6-9-24-12-14-26(15-13-24)30-37-22-42(40-30)27-16-18-28(19-17-27)44-33(34,35)36/h4-5,10-19,22-23H,3,6-9,20-21H2,1-2H3,(H,38,43)/b39-32-
• InChIKey: PJVDHSOQZJXHSI-IJGATTDUSA-N
• XLogP: 7.82
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	7.82
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 (1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

The IUPAC name of (1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea (CID 90438608) is (1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea.

What is the SMILES notation for (1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

The canonical SMILES for (1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea is CCc1ccccc1N1CCCS/C1=N\C(=O)NC(C)CCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

The InChIKey is PJVDHSOQZJXHSI-IJGATTDUSA-N. The full InChI is InChI=1S/C33H35F3N6O2S/c1-3-25-10-4-5-11-29(25)41-20-7-21-45-32(41)39-31(43)38-23(2)8-6-9-24-12-14-26(15-13-24)30-37-22-42(40-30)27-16-18-28(19-17-27)44-33(34,35)36/h4-5,10-19,22-23H,3,6-9,20-21H2,1-2H3,(H,38,43)/b39-32-.

What are the key properties of (1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

(1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea has a molecular weight of 636.74 g/mol, XLogP of 7.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(2-ethylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea is sourced from PubChem (CID 90438608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).