N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

C9H12N2O2S — CID 78855806

IUPACN-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCCCO)c1ccc[nH]c1=S
InChIInChI=1S/C9H12N2O2S/c12-6-2-5-10-8(13)7-3-1-4-11-9(7)14/h1,3-4,12H,2,5-6H2,(H,10,13)(H,11,14)
InChIKeySKGGUYAAGYHSKV-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.86
Rot. Bonds4

About N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 78855806) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID78855806
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC NameN-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCCCO)c1ccc[nH]c1=S
InChIInChI=1S/C9H12N2O2S/c12-6-2-5-10-8(13)7-3-1-4-11-9(7)14/h1,3-4,12H,2,5-6H2,(H,10,13)(H,11,14)
InChIKeySKGGUYAAGYHSKV-UHFFFAOYSA-N
XLogP0.86
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38036526
N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 43054344
N-(3,3-diphenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 9398159
2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate
CID 18717838
N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111461175
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 35991644
N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 110886952
N-(2-ethylhexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 42941260
N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111334735
N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 18167697
N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99701691

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 78855806) is N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NCCCO)c1ccc[nH]c1=S.
What is the InChIKey of N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is SKGGUYAAGYHSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-6-2-5-10-8(13)7-3-1-4-11-9(7)14/h1,3-4,12H,2,5-6H2,(H,10,13)(H,11,14).
What are the key properties of N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 212.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 78855806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).