2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide

C9H12N4O3S — CID 114090110

IUPAC2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
SMILESCSCCNC(=O)c1cc(N)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O3S/c1-17-3-2-11-9(14)6-4-8(10)12-5-7(6)13(15)16/h4-5H,2-3H2,1H3,(H2,10,12)(H,11,14)
InChIKeyADZGBPZGRLWTTO-UHFFFAOYSA-N
MW256.29 g/mol
LogP0.66
Rot. Bonds5

About 2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide

2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide (PubChem CID 114090110) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
PubChem CID114090110
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
SMILESCSCCNC(=O)c1cc(N)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O3S/c1-17-3-2-11-9(14)6-4-8(10)12-5-7(6)13(15)16/h4-5H,2-3H2,1H3,(H2,10,12)(H,11,14)
InChIKeyADZGBPZGRLWTTO-UHFFFAOYSA-N
XLogP0.66
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-amino-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 106295603
2-amino-5-nitropyridine-4-carboxamide
CID 19034952
2-amino-5-nitropyridine-4-carboxylate
CID 71302450
2-amino-N-(3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide
CID 113429986
2-amino-N-ethyl-5-nitro-N-propylpyridine-4-carboxamide
CID 114089856
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741
2-amino-N-(3-hydroxypropyl)-N-methyl-5-nitropyridine-4-carboxamide
CID 114230892
2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961663
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
2-amino-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-4-carboxamide
CID 106218076
2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide
CID 104699391
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
CID 103747642

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide (CID 114090110) is 2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide is CSCCNC(=O)c1cc(N)ncc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide?
The InChIKey is ADZGBPZGRLWTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c1-17-3-2-11-9(14)6-4-8(10)12-5-7(6)13(15)16/h4-5H,2-3H2,1H3,(H2,10,12)(H,11,14).
What are the key properties of 2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide?
2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide has a molecular weight of 256.29 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 114090110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).