6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine

C12H11N3O2S — CID 79016523

IUPAC6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])c(N)n2)cc1
InChIInChI=1S/C12H11N3O2S/c1-8-2-4-9(5-3-8)18-11-7-6-10(15(16)17)12(13)14-11/h2-7H,1H3,(H2,13,14)
InChIKeyKIYPZVIIYDERAJ-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.03
Rot. Bonds3

About 6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine

6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine (PubChem CID 79016523) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine
PubChem CID79016523
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])c(N)n2)cc1
InChIInChI=1S/C12H11N3O2S/c1-8-2-4-9(5-3-8)18-11-7-6-10(15(16)17)12(13)14-11/h2-7H,1H3,(H2,13,14)
InChIKeyKIYPZVIIYDERAJ-UHFFFAOYSA-N
XLogP3.03
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-methylphenyl)sulfanyl-3-nitropyridin-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

Related Compounds

2-(4-methylphenyl)sulfanyl-5-nitropyridine
CID 2800116
N,N-dimethyl-6-(4-methylphenyl)sulfanyl-5-nitropyridin-2-amine
CID 126582916
3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 79825659
3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 79815553
tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 59312893
methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79828136
tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate
CID 148695842
CID 157299402
CID 157299402
6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine
CID 79826303
6-methyl-3-nitropyridin-2-amine;6-methylpyridin-2-amine
CID 158471946
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
3-nitro-6-propan-2-yloxypyridin-2-amine
CID 14551122

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine?
The IUPAC name of 6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine (CID 79016523) is 6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine.
What is the SMILES notation for 6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine?
The canonical SMILES for 6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine is Cc1ccc(Sc2ccc([N+](=O)[O-])c(N)n2)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine?
The InChIKey is KIYPZVIIYDERAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-8-2-4-9(5-3-8)18-11-7-6-10(15(16)17)12(13)14-11/h2-7H,1H3,(H2,13,14).
What are the key properties of 6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine?
6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine has a molecular weight of 261.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine is sourced from PubChem (CID 79016523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).