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

C16H13FN4O2S — CID 135562027

IUPACN-(2-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/c3ccccc3F)SC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13FN4O2S/c1-10-6-7-11(8-15(10)21(22)23)14-9-24-16(20-19-14)18-13-5-3-2-4-12(13)17/h2-8H,9H2,1H3,(H,18,20)
InChIKeyYCMLKLYGEGVQKB-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.77
Rot. Bonds3

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

N-(2-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135562027) has the molecular formula C16H13FN4O2S and a molecular weight of 344.37 g/mol. Its IUPAC name is N-(2-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135562027
Molecular FormulaC16H13FN4O2S
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC NameN-(2-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/c3ccccc3F)SC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13FN4O2S/c1-10-6-7-11(8-15(10)21(22)23)14-9-24-16(20-19-14)18-13-5-3-2-4-12(13)17/h2-8H,9H2,1H3,(H,18,20)
InChIKeyYCMLKLYGEGVQKB-UHFFFAOYSA-N
XLogP3.77
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.77
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-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(2-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135562027) is N-(2-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(2-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(2-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccc(C2=NN/C(=N/c3ccccc3F)SC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is YCMLKLYGEGVQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S/c1-10-6-7-11(8-15(10)21(22)23)14-9-24-16(20-19-14)18-13-5-3-2-4-12(13)17/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of N-(2-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 344.37 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135562027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).