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

C16H13ClFN3S — CID 135672979

IUPACN-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1c(Cl)cccc1/N=C1/NN=C(c2ccc(F)cc2)CS1
InChIInChI=1S/C16H13ClFN3S/c1-10-13(17)3-2-4-14(10)19-16-21-20-15(9-22-16)11-5-7-12(18)8-6-11/h2-8H,9H2,1H3,(H,19,21)
InChIKeyVLQXTBBJPLGYQU-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.52
Rot. Bonds2

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

N-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135672979) has the molecular formula C16H13ClFN3S and a molecular weight of 333.82 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135672979
Molecular FormulaC16H13ClFN3S
Molecular Weight333.82 g/mol
Exact Mass333.05
IUPAC NameN-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1c(Cl)cccc1/N=C1/NN=C(c2ccc(F)cc2)CS1
InChIInChI=1S/C16H13ClFN3S/c1-10-13(17)3-2-4-14(10)19-16-21-20-15(9-22-16)11-5-7-12(18)8-6-11/h2-8H,9H2,1H3,(H,19,21)
InChIKeyVLQXTBBJPLGYQU-UHFFFAOYSA-N
XLogP4.52
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.52
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

N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135441002
5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135556764
N-(2,4-difluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135775089
5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135558564
N-(4-chlorophenyl)-5-(2,5-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672847
N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135468791
5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 137301730
N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135949795
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
N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135802108
5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one
CID 135892371
5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 13365835

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135672979) is N-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1c(Cl)cccc1/N=C1/NN=C(c2ccc(F)cc2)CS1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is VLQXTBBJPLGYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S/c1-10-13(17)3-2-4-14(10)19-16-21-20-15(9-22-16)11-5-7-12(18)8-6-11/h2-8H,9H2,1H3,(H,19,21).
What are the key properties of N-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 333.82 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135672979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).