1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide

C9H12N2O3S — CID 107017924

IUPAC1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CC(O)CO)c1=O
InChIInChI=1S/C9H12N2O3S/c10-8(15)7-2-1-3-11(9(7)14)4-6(13)5-12/h1-3,6,12-13H,4-5H2,(H2,10,15)
InChIKeyBCDGVBBFAWVOEE-UHFFFAOYSA-N
MW228.27 g/mol
LogP-1.16
Rot. Bonds4

About 1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide

1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide (PubChem CID 107017924) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide
PubChem CID107017924
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CC(O)CO)c1=O
InChIInChI=1S/C9H12N2O3S/c10-8(15)7-2-1-3-11(9(7)14)4-6(13)5-12/h1-3,6,12-13H,4-5H2,(H2,10,15)
InChIKeyBCDGVBBFAWVOEE-UHFFFAOYSA-N
XLogP-1.16
TPSA88.48 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 ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2-hydroxyethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 129272774
1-(2,3-dihydroxypropyl)-2-sulfanyl-2H-pyridine-3-carboxamide
CID 141330969
1-(2-Hydroxyethyl)-2-sulfanylidenepyridine-3-carboxamide
CID 146452050
1-(2,3-Dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide
CID 146452051
1-(3-Hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide
CID 146452057
1-amino-N-[(2S)-2,3-dihydroxypropyl]-2-sulfanylidenepyridine-3-carboxamide
CID 146490554
N-(2,3-dihydroxypropyl)-1,2-dihydropyridine-3-carboxamide
CID 166919314

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide (CID 107017924) is 1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide is NC(=S)c1cccn(CC(O)CO)c1=O.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide?
The InChIKey is BCDGVBBFAWVOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c10-8(15)7-2-1-3-11(9(7)14)4-6(13)5-12/h1-3,6,12-13H,4-5H2,(H2,10,15).
What are the key properties of 1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide?
1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide has a molecular weight of 228.27 g/mol, XLogP of -1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107017924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).