N-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine

C17H15F2N3S — CID 4968925

IUPACN-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine
SMILESCN1N=C(c2ccc(F)c(F)c2)CS/C1=N\Cc1ccccc1
InChIInChI=1S/C17H15F2N3S/c1-22-17(20-10-12-5-3-2-4-6-12)23-11-16(21-22)13-7-8-14(18)15(19)9-13/h2-9H,10-11H2,1H3/b20-17-
InChIKeyPOSCETJONNOEJC-JZJYNLBNSA-N
MW331.39 g/mol
LogP3.90
Rot. Bonds3

About N-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine

N-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine (PubChem CID 4968925) has the molecular formula C17H15F2N3S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine
PubChem CID4968925
Molecular FormulaC17H15F2N3S
Molecular Weight331.39 g/mol
Exact Mass331.10
IUPAC NameN-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine
SMILESCN1N=C(c2ccc(F)c(F)c2)CS/C1=N\Cc1ccccc1
InChIInChI=1S/C17H15F2N3S/c1-22-17(20-10-12-5-3-2-4-6-12)23-11-16(21-22)13-7-8-14(18)15(19)9-13/h2-9H,10-11H2,1H3/b20-17-
InChIKeyPOSCETJONNOEJC-JZJYNLBNSA-N
XLogP3.90
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine (CID 4968925) is N-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine is CN1N=C(c2ccc(F)c(F)c2)CS/C1=N\Cc1ccccc1.
What is the InChIKey of N-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The InChIKey is POSCETJONNOEJC-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H15F2N3S/c1-22-17(20-10-12-5-3-2-4-6-12)23-11-16(21-22)13-7-8-14(18)15(19)9-13/h2-9H,10-11H2,1H3/b20-17-.
What are the key properties of N-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
N-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine has a molecular weight of 331.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(3,4-difluorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 4968925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).