N-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C17H14F2N4O2S2 — CID 135516243

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/c3ccc(SC(F)F)cc3)SC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F2N4O2S2/c1-10-2-3-11(8-15(10)23(24)25)14-9-26-17(22-21-14)20-12-4-6-13(7-5-12)27-16(18)19/h2-8,16H,9H2,1H3,(H,20,22)
InChIKeyXLTQMBNVMLCETO-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.95
Rot. Bonds5

About N-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135516243) has the molecular formula C17H14F2N4O2S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135516243
Molecular FormulaC17H14F2N4O2S2
Molecular Weight408.46 g/mol
Exact Mass408.05
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/c3ccc(SC(F)F)cc3)SC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F2N4O2S2/c1-10-2-3-11(8-15(10)23(24)25)14-9-26-17(22-21-14)20-12-4-6-13(7-5-12)27-16(18)19/h2-8,16H,9H2,1H3,(H,20,22)
InChIKeyXLTQMBNVMLCETO-UHFFFAOYSA-N
XLogP4.95
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135516243) is N-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccc(C2=NN/C(=N/c3ccc(SC(F)F)cc3)SC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is XLTQMBNVMLCETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O2S2/c1-10-2-3-11(8-15(10)23(24)25)14-9-26-17(22-21-14)20-12-4-6-13(7-5-12)27-16(18)19/h2-8,16H,9H2,1H3,(H,20,22).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 408.46 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135516243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).