5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C17H16N4O2S — CID 135672960

IUPAC5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCc1ccc(C2=NN/C(=N/c3ccccc3[N+](=O)[O-])SC2)cc1
InChIInChI=1S/C17H16N4O2S/c1-2-12-7-9-13(10-8-12)15-11-24-17(20-19-15)18-14-5-3-4-6-16(14)21(22)23/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyYKPTUMSEARZHPU-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.89
Rot. Bonds4

About 5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135672960) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135672960
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCc1ccc(C2=NN/C(=N/c3ccccc3[N+](=O)[O-])SC2)cc1
InChIInChI=1S/C17H16N4O2S/c1-2-12-7-9-13(10-8-12)15-11-24-17(20-19-15)18-14-5-3-4-6-16(14)21(22)23/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyYKPTUMSEARZHPU-UHFFFAOYSA-N
XLogP3.89
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135672960) is 5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CCc1ccc(C2=NN/C(=N/c3ccccc3[N+](=O)[O-])SC2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is YKPTUMSEARZHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-2-12-7-9-13(10-8-12)15-11-24-17(20-19-15)18-14-5-3-4-6-16(14)21(22)23/h3-10H,2,11H2,1H3,(H,18,20).
What are the key properties of 5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 340.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135672960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).