N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C17H16FN3S — CID 135468791

IUPACN-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cccc(C)c1/N=C1/NN=C(c2ccccc2F)CS1
InChIInChI=1S/C17H16FN3S/c1-11-6-5-7-12(2)16(11)19-17-21-20-15(10-22-17)13-8-3-4-9-14(13)18/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyBCXCYJYIXVGFHV-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.17
Rot. Bonds2

About N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135468791) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135468791
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC NameN-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cccc(C)c1/N=C1/NN=C(c2ccccc2F)CS1
InChIInChI=1S/C17H16FN3S/c1-11-6-5-7-12(2)16(11)19-17-21-20-15(10-22-17)13-8-3-4-9-14(13)18/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyBCXCYJYIXVGFHV-UHFFFAOYSA-N
XLogP4.17
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673032
5-(2,5-difluorophenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 136790934
5-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672777
N-(4-chlorophenyl)-5-(2,5-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672847
N-cyclopropyl-5-(2,6-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135680775
N-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672979
N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135441002
5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135802897
N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135949795
5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one
CID 135892371
N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135802108
3-(2-fluorophenyl)-1,4-dihydropyrazol-5-one
CID 43831427

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135468791) is N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cccc(C)c1/N=C1/NN=C(c2ccccc2F)CS1.
What is the InChIKey of N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is BCXCYJYIXVGFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c1-11-6-5-7-12(2)16(11)19-17-21-20-15(10-22-17)13-8-3-4-9-14(13)18/h3-9H,10H2,1-2H3,(H,19,21).
What are the key properties of N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 313.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135468791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).