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

C15H12N4O2S — CID 135672956

IUPACN-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=C1/NN=C(c2ccccc2)CS1
InChIInChI=1S/C15H12N4O2S/c20-19(21)14-9-5-4-8-12(14)16-15-18-17-13(10-22-15)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,18)
InChIKeySFFNUSYLJUIRBH-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.32
Rot. Bonds3

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

N-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135672956) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135672956
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC NameN-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=C1/NN=C(c2ccccc2)CS1
InChIInChI=1S/C15H12N4O2S/c20-19(21)14-9-5-4-8-12(14)16-15-18-17-13(10-22-15)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,18)
InChIKeySFFNUSYLJUIRBH-UHFFFAOYSA-N
XLogP3.32
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.32
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 N-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135672956) is N-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is O=[N+]([O-])c1ccccc1/N=C1/NN=C(c2ccccc2)CS1.
What is the InChIKey of N-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is SFFNUSYLJUIRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-19(21)14-9-5-4-8-12(14)16-15-18-17-13(10-22-15)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,18).
What are the key properties of N-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 312.35 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135672956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).