3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine

C30H29F3N6OS — CID 77458052

About 3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine

3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine (PubChem CID 77458052) has the molecular formula C30H29F3N6OS and a molecular weight of 578.66 g/mol. Its IUPAC name is 3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine.

Molecular Properties

• Compound Name: 3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine
• PubChem CID: 77458052
• Molecular Formula: C30H29F3N6OS
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.21
• IUPAC Name: 3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine
• SMILES: CCc1cccc(C)c1N1C(=NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C
• InChI: InChI=1S/C30H29F3N6OS/c1-4-23-7-5-6-20(2)27(23)39-21(3)16-17-41-29(39)36-35-18-22-8-10-24(11-9-22)28-34-19-38(37-28)25-12-14-26(15-13-25)40-30(31,32)33/h5-15,18-19,21H,4,16-17H2,1-3H3
• InChIKey: KPOULZABGGTDSB-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 67.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine?

The IUPAC name of 3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine (CID 77458052) is 3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine.

What is the SMILES notation for 3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine?

The canonical SMILES for 3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine is CCc1cccc(C)c1N1C(=NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C.

What is the InChIKey of 3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine?

The InChIKey is KPOULZABGGTDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6OS/c1-4-23-7-5-6-20(2)27(23)39-21(3)16-17-41-29(39)36-35-18-22-8-10-24(11-9-22)28-34-19-38(37-28)25-12-14-26(15-13-25)40-30(31,32)33/h5-15,18-19,21H,4,16-17H2,1-3H3.

What are the key properties of 3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine?

3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine has a molecular weight of 578.66 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethyl-6-methylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine is sourced from PubChem (CID 77458052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).