2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate

C8H9N3O4S — CID 18717838

IUPAC2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate
SMILESO=C(NCCO[N+](=O)[O-])c1ccc[nH]c1=S
InChIInChI=1S/C8H9N3O4S/c12-7(9-4-5-15-11(13)14)6-2-1-3-10-8(6)16/h1-3H,4-5H2,(H,9,12)(H,10,16)
InChIKeyBZGPAVBYQIQKQO-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.68
Rot. Bonds5

About 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate

2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate (PubChem CID 18717838) has the molecular formula C8H9N3O4S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate.

Molecular Properties

Compound Name2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate
PubChem CID18717838
Molecular FormulaC8H9N3O4S
Molecular Weight243.24 g/mol
Exact Mass243.03
IUPAC Name2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate
SMILESO=C(NCCO[N+](=O)[O-])c1ccc[nH]c1=S
InChIInChI=1S/C8H9N3O4S/c12-7(9-4-5-15-11(13)14)6-2-1-3-10-8(6)16/h1-3H,4-5H2,(H,9,12)(H,10,16)
InChIKeyBZGPAVBYQIQKQO-UHFFFAOYSA-N
XLogP0.68
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 130634637
2-[(2-hydroxybenzoyl)amino]ethyl nitrate
CID 23176246
N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 78855806
N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38036526
N-(3,3-diphenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 9398159
N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 43054344
2-benzamidoethyl nitrate
CID 10536408
N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111461175
N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 110886952
silver 2-sulfanylidene-1H-pyridine-3-carboxylate
CID 3006066
N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99701691
N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 87020647

Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate?
The IUPAC name of 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate (CID 18717838) is 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate.
What is the SMILES notation for 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate?
The canonical SMILES for 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate is O=C(NCCO[N+](=O)[O-])c1ccc[nH]c1=S.
What is the InChIKey of 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate?
The InChIKey is BZGPAVBYQIQKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4S/c12-7(9-4-5-15-11(13)14)6-2-1-3-10-8(6)16/h1-3H,4-5H2,(H,9,12)(H,10,16).
What are the key properties of 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate?
2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate has a molecular weight of 243.24 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate is sourced from PubChem (CID 18717838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).