2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine

C24H22N4O2S2 — CID 167555287

IUPAC2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine
SMILESNc1ccc(SCc2ccccc2)nc1.O=[N+]([O-])c1ccc(SCc2ccccc2)nc1
InChIInChI=1S/C12H10N2O2S.C12H12N2S/c15-14(16)11-6-7-12(13-8-11)17-9-10-4-2-1-3-5-10;13-11-6-7-12(14-8-11)15-9-10-4-2-1-3-5-10/h1-8H,9H2;1-8H,9,13H2
InChIKeyCXXMLHDCWYJUDP-UHFFFAOYSA-N
MW462.60 g/mol
LogP6.24
Rot. Bonds7

About 2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine

2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine (PubChem CID 167555287) has the molecular formula C24H22N4O2S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine
PubChem CID167555287
Molecular FormulaC24H22N4O2S2
Molecular Weight462.60 g/mol
Exact Mass462.12
IUPAC Name2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine
SMILESNc1ccc(SCc2ccccc2)nc1.O=[N+]([O-])c1ccc(SCc2ccccc2)nc1
InChIInChI=1S/C12H10N2O2S.C12H12N2S/c15-14(16)11-6-7-12(13-8-11)17-9-10-4-2-1-3-5-10;13-11-6-7-12(14-8-11)15-9-10-4-2-1-3-5-10/h1-8H,9H2;1-8H,9,13H2
InChIKeyCXXMLHDCWYJUDP-UHFFFAOYSA-N
XLogP6.24
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine?
The IUPAC name of 2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine (CID 167555287) is 2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine.
What is the SMILES notation for 2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine?
The canonical SMILES for 2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine is Nc1ccc(SCc2ccccc2)nc1.O=[N+]([O-])c1ccc(SCc2ccccc2)nc1.
What is the InChIKey of 2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine?
The InChIKey is CXXMLHDCWYJUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S.C12H12N2S/c15-14(16)11-6-7-12(13-8-11)17-9-10-4-2-1-3-5-10;13-11-6-7-12(14-8-11)15-9-10-4-2-1-3-5-10/h1-8H,9H2;1-8H,9,13H2.
What are the key properties of 2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine?
2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine has a molecular weight of 462.60 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine is sourced from PubChem (CID 167555287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).