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

C15H10ClF2N3S — CID 135898828

IUPACN-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccc(C2=NN/C(=N/c3cccc(Cl)c3)SC2)cc1F
InChIInChI=1S/C15H10ClF2N3S/c16-10-2-1-3-11(7-10)19-15-21-20-14(8-22-15)9-4-5-12(17)13(18)6-9/h1-7H,8H2,(H,19,21)
InChIKeyDPTVRUOMHYCSDX-UHFFFAOYSA-N
MW337.78 g/mol
LogP4.35
Rot. Bonds2

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

N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135898828) has the molecular formula C15H10ClF2N3S and a molecular weight of 337.78 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135898828
Molecular FormulaC15H10ClF2N3S
Molecular Weight337.78 g/mol
Exact Mass337.03
IUPAC NameN-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccc(C2=NN/C(=N/c3cccc(Cl)c3)SC2)cc1F
InChIInChI=1S/C15H10ClF2N3S/c16-10-2-1-3-11(7-10)19-15-21-20-14(8-22-15)9-4-5-12(17)13(18)6-9/h1-7H,8H2,(H,19,21)
InChIKeyDPTVRUOMHYCSDX-UHFFFAOYSA-N
XLogP4.35
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135898828) is N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Fc1ccc(C2=NN/C(=N/c3cccc(Cl)c3)SC2)cc1F.
What is the InChIKey of N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is DPTVRUOMHYCSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2N3S/c16-10-2-1-3-11(7-10)19-15-21-20-14(8-22-15)9-4-5-12(17)13(18)6-9/h1-7H,8H2,(H,19,21).
What are the key properties of N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 337.78 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135898828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).