N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C16H12F2N4O2S — CID 135775089

IUPACN-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/c3ccc(F)cc3F)SC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12F2N4O2S/c1-9-2-3-10(6-15(9)22(23)24)14-8-25-16(21-20-14)19-13-5-4-11(17)7-12(13)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeyVQFMXSGFNKDDTI-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.91
Rot. Bonds3

About N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135775089) has the molecular formula C16H12F2N4O2S and a molecular weight of 362.36 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135775089
Molecular FormulaC16H12F2N4O2S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC NameN-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/c3ccc(F)cc3F)SC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12F2N4O2S/c1-9-2-3-10(6-15(9)22(23)24)14-8-25-16(21-20-14)19-13-5-4-11(17)7-12(13)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeyVQFMXSGFNKDDTI-UHFFFAOYSA-N
XLogP3.91
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5-(4-methyl-3-nitrophenyl)-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135692315
5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135774952
5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135692295
5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672960
5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135558564
N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135672954
N-(4-chlorophenyl)-5-(2,5-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672847
N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135441002
6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one
CID 158710675
5-(2,5-difluorophenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 136790934
N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135921100
2-[(4-methyl-3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576284

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135775089) is N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccc(C2=NN/C(=N/c3ccc(F)cc3F)SC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is VQFMXSGFNKDDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O2S/c1-9-2-3-10(6-15(9)22(23)24)14-8-25-16(21-20-14)19-13-5-4-11(17)7-12(13)18/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 362.36 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135775089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).