1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide

C9H12N2O3S — CID 11564854

IUPAC1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide
SMILESO=C(NCCCO)c1cccn(O)c1=S
InChIInChI=1S/C9H12N2O3S/c12-6-2-4-10-8(13)7-3-1-5-11(14)9(7)15/h1,3,5,12,14H,2,4,6H2,(H,10,13)
InChIKeyTXDLCWCRFZDJLZ-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.57
Rot. Bonds4

About 1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide

1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide (PubChem CID 11564854) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide
PubChem CID11564854
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide
SMILESO=C(NCCCO)c1cccn(O)c1=S
InChIInChI=1S/C9H12N2O3S/c12-6-2-4-10-8(13)7-3-1-5-11(14)9(7)15/h1,3,5,12,14H,2,4,6H2,(H,10,13)
InChIKeyTXDLCWCRFZDJLZ-UHFFFAOYSA-N
XLogP0.57
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 78855806
N-ethyl-N-(2-hydroxyethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 78856548
N-(2-hydroxyethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 88537340
N,N-bis(2-hydroxyethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 88537359
N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 88537452
N-(1,3-dihydroxypropan-2-yl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 88537543
N-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 88537768
N-(2-hydroxyethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 129272774
1-(3-Hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide
CID 146452057
N-(3-hydroxy-2-methylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 170637437
N-(2-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 170637730
N-(1-hydroxypropan-2-yl)-2-sulfanylidene-1H-pyridine-3-carboxamide;methanol
CID 170638854

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide?
The IUPAC name of 1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide (CID 11564854) is 1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide.
What is the SMILES notation for 1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide?
The canonical SMILES for 1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide is O=C(NCCCO)c1cccn(O)c1=S.
What is the InChIKey of 1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide?
The InChIKey is TXDLCWCRFZDJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-6-2-4-10-8(13)7-3-1-5-11(14)9(7)15/h1,3,5,12,14H,2,4,6H2,(H,10,13).
What are the key properties of 1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide?
1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide has a molecular weight of 228.27 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide is sourced from PubChem (CID 11564854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).