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

C34H37F3N6O2S — CID 90439018

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

(3Z)-1-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea (PubChem CID 90439018) has the molecular formula C34H37F3N6O2S and a molecular weight of 650.77 g/mol. Its IUPAC name is (3Z)-1-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea
• PubChem CID: 90439018
• Molecular Formula: C34H37F3N6O2S
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.27
• IUPAC Name: (3Z)-1-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea
• SMILES: Cc1cc(C)c(N2CCCS/C2=N\C(=O)NCCCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C34H37F3N6O2S/c1-22-19-24(3)30(25(4)20-22)42-17-6-18-46-33(42)40-32(44)38-16-5-7-23(2)26-8-10-27(11-9-26)31-39-21-43(41-31)28-12-14-29(15-13-28)45-34(35,36)37/h8-15,19-21,23H,5-7,16-18H2,1-4H3,(H,38,44)/b40-33-
• InChIKey: JDDKXEDXRLKZNS-WORPLNTISA-N
• XLogP: 8.35
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	8.35
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 (3Z)-1-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea?

The IUPAC name of (3Z)-1-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea (CID 90439018) is (3Z)-1-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea is Cc1cc(C)c(N2CCCS/C2=N\C(=O)NCCCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of (3Z)-1-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea?

The InChIKey is JDDKXEDXRLKZNS-WORPLNTISA-N. The full InChI is InChI=1S/C34H37F3N6O2S/c1-22-19-24(3)30(25(4)20-22)42-17-6-18-46-33(42)40-32(44)38-16-5-7-23(2)26-8-10-27(11-9-26)31-39-21-43(41-31)28-12-14-29(15-13-28)45-34(35,36)37/h8-15,19-21,23H,5-7,16-18H2,1-4H3,(H,38,44)/b40-33-.

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

(3Z)-1-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea has a molecular weight of 650.77 g/mol, XLogP of 8.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea is sourced from PubChem (CID 90439018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).