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

C17H16ClN3S — CID 3631872

IUPACN-benzyl-5-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine
SMILESCN1N=C(c2ccc(Cl)cc2)CS/C1=N\Cc1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-21-17(19-11-13-5-3-2-4-6-13)22-12-16(20-21)14-7-9-15(18)10-8-14/h2-10H,11-12H2,1H3/b19-17-
InChIKeyGHSJLAXONSWWLN-ZPHPHTNESA-N
MW329.86 g/mol
LogP4.28
Rot. Bonds3

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

N-benzyl-5-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine (PubChem CID 3631872) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is N-benzyl-5-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-benzyl-5-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine
PubChem CID3631872
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC NameN-benzyl-5-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine
SMILESCN1N=C(c2ccc(Cl)cc2)CS/C1=N\Cc1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-21-17(19-11-13-5-3-2-4-6-13)22-12-16(20-21)14-7-9-15(18)10-8-14/h2-10H,11-12H2,1H3/b19-17-
InChIKeyGHSJLAXONSWWLN-ZPHPHTNESA-N
XLogP4.28
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.28
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-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-benzyl-5-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine (CID 3631872) is N-benzyl-5-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-benzyl-5-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-benzyl-5-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine is CN1N=C(c2ccc(Cl)cc2)CS/C1=N\Cc1ccccc1.
What is the InChIKey of N-benzyl-5-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The InChIKey is GHSJLAXONSWWLN-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-21-17(19-11-13-5-3-2-4-6-13)22-12-16(20-21)14-7-9-15(18)10-8-14/h2-10H,11-12H2,1H3/b19-17-.
What are the key properties of N-benzyl-5-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
N-benzyl-5-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine has a molecular weight of 329.86 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-chlorophenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 3631872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).