methyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane

C14H16N4O3S — CID 89368761

IUPACmethyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane
SMILESCc1ccc(C(C)S(C)(=O)=Nc2ccc([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C14H16N4O3S/c1-10-4-5-12(8-15-10)11(2)22(3,21)17-14-7-6-13(9-16-14)18(19)20/h4-9,11H,1-3H3
InChIKeyRNWNOINELDQTET-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.18
Rot. Bonds4

About methyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane

methyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane (PubChem CID 89368761) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane.

Molecular Properties

Compound Namemethyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane
PubChem CID89368761
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Namemethyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane
SMILESCc1ccc(C(C)S(C)(=O)=Nc2ccc([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C14H16N4O3S/c1-10-4-5-12(8-15-10)11(2)22(3,21)17-14-7-6-13(9-16-14)18(19)20/h4-9,11H,1-3H3
InChIKeyRNWNOINELDQTET-UHFFFAOYSA-N
XLogP3.18
TPSA98.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane?
The IUPAC name of methyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane (CID 89368761) is methyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane.
What is the SMILES notation for methyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane?
The canonical SMILES for methyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane is Cc1ccc(C(C)S(C)(=O)=Nc2ccc([N+](=O)[O-])cn2)cn1.
What is the InChIKey of methyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane?
The InChIKey is RNWNOINELDQTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-10-4-5-12(8-15-10)11(2)22(3,21)17-14-7-6-13(9-16-14)18(19)20/h4-9,11H,1-3H3.
What are the key properties of methyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane?
methyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane has a molecular weight of 320.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[1-(6-methyl-3-pyridinyl)ethyl]-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane is sourced from PubChem (CID 89368761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).