5-nitropyridine-2-carbothioamide

C6H5N3O2S — CID 82668935

IUPAC5-nitropyridine-2-carbothioamide
SMILESNC(=S)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C6H5N3O2S/c7-6(12)5-2-1-4(3-8-5)9(10)11/h1-3H,(H2,7,12)
InChIKeyVFPMVTAFMHFRAS-UHFFFAOYSA-N
MW183.19 g/mol
LogP0.62
Rot. Bonds2

About 5-nitropyridine-2-carbothioamide

5-nitropyridine-2-carbothioamide (PubChem CID 82668935) has the molecular formula C6H5N3O2S and a molecular weight of 183.19 g/mol. Its IUPAC name is 5-nitropyridine-2-carbothioamide.

Molecular Properties

Compound Name5-nitropyridine-2-carbothioamide
PubChem CID82668935
Molecular FormulaC6H5N3O2S
Molecular Weight183.19 g/mol
Exact Mass183.01
IUPAC Name5-nitropyridine-2-carbothioamide
SMILESNC(=S)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C6H5N3O2S/c7-6(12)5-2-1-4(3-8-5)9(10)11/h1-3H,(H2,7,12)
InChIKeyVFPMVTAFMHFRAS-UHFFFAOYSA-N
XLogP0.62
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-nitropyridine-2-carbothioamide 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

N-hydrazinylidene-5-nitropyridine-2-carboxamide
CID 126667337
methane;5-nitropyridin-2-amine
CID 174857781
N-methoxy-N-methyl-5-nitropyridine-2-carboxamide
CID 169122058
5-aminopyridine-2-carbothioamide
CID 70701031
5-nitro-N-propylpyridine-2-carboxamide
CID 21405282
N-benzoyl-5-nitropyridine-2-carboxamide
CID 21405378
3,4-dihydroxy-4-(5-nitro-2-pyridinyl)butanamide
CID 171899165
ethane;2-methyl-5-nitropyridine
CID 123657002
(Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile
CID 12012670
N-butanoyl-5-nitropyridine-2-carboxamide
CID 21405268
N'-hydroxy-5-(4-nitrophenoxy)pyridine-2-carboximidamide
CID 136990849
1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone
CID 86680623

Frequently Asked Questions

What is the IUPAC name of 5-nitropyridine-2-carbothioamide?
The IUPAC name of 5-nitropyridine-2-carbothioamide (CID 82668935) is 5-nitropyridine-2-carbothioamide.
What is the SMILES notation for 5-nitropyridine-2-carbothioamide?
The canonical SMILES for 5-nitropyridine-2-carbothioamide is NC(=S)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 5-nitropyridine-2-carbothioamide?
The InChIKey is VFPMVTAFMHFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2S/c7-6(12)5-2-1-4(3-8-5)9(10)11/h1-3H,(H2,7,12).
What are the key properties of 5-nitropyridine-2-carbothioamide?
5-nitropyridine-2-carbothioamide has a molecular weight of 183.19 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitropyridine-2-carbothioamide is sourced from PubChem (CID 82668935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).