5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C13H15F2N3OS — CID 135672696

IUPAC5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOC[C@@H](C)/N=C1/NN=C(c2ccc(F)c(F)c2)CS1
InChIInChI=1S/C13H15F2N3OS/c1-8(6-19-2)16-13-18-17-12(7-20-13)9-3-4-10(14)11(15)5-9/h3-5,8H,6-7H2,1-2H3,(H,16,18)/t8-/m1/s1
InChIKeyZPAPLHUDQICKOY-MRVPVSSYSA-N
MW299.35 g/mol
LogP2.40
Rot. Bonds4

About 5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135672696) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135672696
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOC[C@@H](C)/N=C1/NN=C(c2ccc(F)c(F)c2)CS1
InChIInChI=1S/C13H15F2N3OS/c1-8(6-19-2)16-13-18-17-12(7-20-13)9-3-4-10(14)11(15)5-9/h3-5,8H,6-7H2,1-2H3,(H,16,18)/t8-/m1/s1
InChIKeyZPAPLHUDQICKOY-MRVPVSSYSA-N
XLogP2.40
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672718
N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135774929
N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135898828
5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673034
5-(4-methyl-3-nitrophenyl)-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135692315
5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135516241
N-(4-chlorophenyl)-5-(2,5-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672847
6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one
CID 158710675
5-(4-chlorophenyl)-N-cyclopentyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135529253
5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135849387
N-[4-[2-(4-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
CID 135672849
N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135775089

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135672696) is 5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is COC[C@@H](C)/N=C1/NN=C(c2ccc(F)c(F)c2)CS1.
What is the InChIKey of 5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is ZPAPLHUDQICKOY-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c1-8(6-19-2)16-13-18-17-12(7-20-13)9-3-4-10(14)11(15)5-9/h3-5,8H,6-7H2,1-2H3,(H,16,18)/t8-/m1/s1.
What are the key properties of 5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 299.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135672696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).