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

C15H11FN4O2S — CID 135692305

IUPACN-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESO=[N+]([O-])c1cccc(C2=NN/C(=N/c3ccc(F)cc3)SC2)c1
InChIInChI=1S/C15H11FN4O2S/c16-11-4-6-12(7-5-11)17-15-19-18-14(9-23-15)10-2-1-3-13(8-10)20(21)22/h1-8H,9H2,(H,17,19)
InChIKeyRONVRQIKOXKUMQ-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.46
Rot. Bonds3

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

N-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135692305) has the molecular formula C15H11FN4O2S and a molecular weight of 330.34 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135692305
Molecular FormulaC15H11FN4O2S
Molecular Weight330.34 g/mol
Exact Mass330.06
IUPAC NameN-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESO=[N+]([O-])c1cccc(C2=NN/C(=N/c3ccc(F)cc3)SC2)c1
InChIInChI=1S/C15H11FN4O2S/c16-11-4-6-12(7-5-11)17-15-19-18-14(9-23-15)10-2-1-3-13(8-10)20(21)22/h1-8H,9H2,(H,17,19)
InChIKeyRONVRQIKOXKUMQ-UHFFFAOYSA-N
XLogP3.46
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.46
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-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135692305) is N-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is O=[N+]([O-])c1cccc(C2=NN/C(=N/c3ccc(F)cc3)SC2)c1.
What is the InChIKey of N-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is RONVRQIKOXKUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2S/c16-11-4-6-12(7-5-11)17-15-19-18-14(9-23-15)10-2-1-3-13(8-10)20(21)22/h1-8H,9H2,(H,17,19).
What are the key properties of N-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 330.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135692305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).