N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine

C23H19F5N4S2 — CID 135759965

About N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine

N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135759965) has the molecular formula C23H19F5N4S2 and a molecular weight of 510.56 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

• Compound Name: N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine
• PubChem CID: 135759965
• Molecular Formula: C23H19F5N4S2
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.10
• IUPAC Name: N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine
• SMILES: Cc1cc(C2=CS/C(=N\c3ccc(SC(F)F)cc3)NN2)c(C)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H19F5N4S2/c1-13-10-19(14(2)32(13)17-5-3-4-15(11-17)23(26,27)28)20-12-33-22(31-30-20)29-16-6-8-18(9-7-16)34-21(24)25/h3-12,21,30H,1-2H3,(H,29,31)
• InChIKey: PETQLTZARJUIHO-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 41.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine?

The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine (CID 135759965) is N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine.

What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine?

The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=CS/C(=N\c3ccc(SC(F)F)cc3)NN2)c(C)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine?

The InChIKey is PETQLTZARJUIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N4S2/c1-13-10-19(14(2)32(13)17-5-3-4-15(11-17)23(26,27)28)20-12-33-22(31-30-20)29-16-6-8-18(9-7-16)34-21(24)25/h3-12,21,30H,1-2H3,(H,29,31).

What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine?

N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 510.56 g/mol, XLogP of 7.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135759965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).