N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine

C14H16N3O2S+ — CID 8565440

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine
SMILESCc1ccc(SCCNc2[nH+]cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O2S/c1-11-4-6-12(7-5-11)20-10-9-16-14-13(17(18)19)3-2-8-15-14/h2-8H,9-10H2,1H3,(H,15,16)/p+1
InChIKeyQSYQPUSWTRISAH-UHFFFAOYSA-O
MW290.37 g/mol
LogP2.92
Rot. Bonds6

About N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine

N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine (PubChem CID 8565440) has the molecular formula C14H16N3O2S+ and a molecular weight of 290.37 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine
PubChem CID8565440
Molecular FormulaC14H16N3O2S+
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine
SMILESCc1ccc(SCCNc2[nH+]cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O2S/c1-11-4-6-12(7-5-11)20-10-9-16-14-13(17(18)19)3-2-8-15-14/h2-8H,9-10H2,1H3,(H,15,16)/p+1
InChIKeyQSYQPUSWTRISAH-UHFFFAOYSA-O
XLogP2.92
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine (CID 8565440) is N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine is Cc1ccc(SCCNc2[nH+]cccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine?
The InChIKey is QSYQPUSWTRISAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N3O2S/c1-11-4-6-12(7-5-11)20-10-9-16-14-13(17(18)19)3-2-8-15-14/h2-8H,9-10H2,1H3,(H,15,16)/p+1.
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine?
N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine has a molecular weight of 290.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 8565440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).