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

C13H16N4O2S — CID 135512291

IUPACN-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCCC/N=C1/NN=C(c2cccc([N+](=O)[O-])c2)CS1
InChIInChI=1S/C13H16N4O2S/c1-2-3-7-14-13-16-15-12(9-20-13)10-5-4-6-11(8-10)17(18)19/h4-6,8H,2-3,7,9H2,1H3,(H,14,16)
InChIKeyJAIYRWQFNMIOHX-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.79
Rot. Bonds5

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

N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135512291) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135512291
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCCC/N=C1/NN=C(c2cccc([N+](=O)[O-])c2)CS1
InChIInChI=1S/C13H16N4O2S/c1-2-3-7-14-13-16-15-12(9-20-13)10-5-4-6-11(8-10)17(18)19/h4-6,8H,2-3,7,9H2,1H3,(H,14,16)
InChIKeyJAIYRWQFNMIOHX-UHFFFAOYSA-N
XLogP2.79
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135512291) is N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CCCC/N=C1/NN=C(c2cccc([N+](=O)[O-])c2)CS1.
What is the InChIKey of N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is JAIYRWQFNMIOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-3-7-14-13-16-15-12(9-20-13)10-5-4-6-11(8-10)17(18)19/h4-6,8H,2-3,7,9H2,1H3,(H,14,16).
What are the key properties of N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 292.36 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135512291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).