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

C12H11F2N3S — CID 135512251

IUPACN-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccc(C2=NN/C(=N/C3CC3)SC2)cc1F
InChIInChI=1S/C12H11F2N3S/c13-9-4-1-7(5-10(9)14)11-6-18-12(17-16-11)15-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,17)
InChIKeyDZEOWDMGRIVOOW-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.52
Rot. Bonds2

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

N-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135512251) has the molecular formula C12H11F2N3S and a molecular weight of 267.30 g/mol. Its IUPAC name is N-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135512251
Molecular FormulaC12H11F2N3S
Molecular Weight267.30 g/mol
Exact Mass267.06
IUPAC NameN-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccc(C2=NN/C(=N/C3CC3)SC2)cc1F
InChIInChI=1S/C12H11F2N3S/c13-9-4-1-7(5-10(9)14)11-6-18-12(17-16-11)15-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,17)
InChIKeyDZEOWDMGRIVOOW-UHFFFAOYSA-N
XLogP2.52
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-5-phenyl-6H-1,3,4-thiadiazin-2-amine
CID 135416587
5-(4-fluorophenyl)-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135468797
N-ethyl-5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-amine
CID 135512399
N-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135777093
N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512250
N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135880234
5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135527991
N-(2-methylcyclohexyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135420475
N-cyclohexyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135445872
N-tert-butyl-5-(2,5-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135470338
N-tert-butyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135488331
N-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512228

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135512251) is N-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Fc1ccc(C2=NN/C(=N/C3CC3)SC2)cc1F.
What is the InChIKey of N-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is DZEOWDMGRIVOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3S/c13-9-4-1-7(5-10(9)14)11-6-18-12(17-16-11)15-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,17).
What are the key properties of N-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 267.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135512251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).