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

C33H35F3N6O2S — CID 123503175

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

1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea (PubChem CID 123503175) has the molecular formula C33H35F3N6O2S and a molecular weight of 636.74 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea
• PubChem CID: 123503175
• Molecular Formula: C33H35F3N6O2S
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.25
• IUPAC Name: 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea
• SMILES: Cc1cccc(C)c1N1CCCSC1=NC(=O)NCCCC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C33H35F3N6O2S/c1-22(9-5-18-37-31(43)39-32-41(19-6-20-45-32)29-23(2)7-4-8-24(29)3)25-10-12-26(13-11-25)30-38-21-42(40-30)27-14-16-28(17-15-27)44-33(34,35)36/h4,7-8,10-17,21-22H,5-6,9,18-20H2,1-3H3,(H,37,43)
• InChIKey: DNXDPEXNMBVKRP-UHFFFAOYSA-N
• XLogP: 8.04
• 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	636.74
LogP ≤ 5	8.04
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-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea?

The IUPAC name of 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea (CID 123503175) is 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea.

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

The canonical SMILES for 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea is Cc1cccc(C)c1N1CCCSC1=NC(=O)NCCCC(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-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea?

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

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

1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea has a molecular weight of 636.74 g/mol, XLogP of 8.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea is sourced from PubChem (CID 123503175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).