N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate

C8H12N2O2S — CID 166523795

IUPACN,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate
SMILESCN(C)C(=O)c1ccc[nH]c1=S.O
InChIInChI=1S/C8H10N2OS.H2O/c1-10(2)8(11)6-4-3-5-9-7(6)12;/h3-5H,1-2H3,(H,9,12);1H2
InChIKeyURDKXTNWBWVHJA-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.62
Rot. Bonds1

About N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate

N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate (PubChem CID 166523795) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate.

Molecular Properties

Compound NameN,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate
PubChem CID166523795
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC NameN,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate
SMILESCN(C)C(=O)c1ccc[nH]c1=S.O
InChIInChI=1S/C8H10N2OS.H2O/c1-10(2)8(11)6-4-3-5-9-7(6)12;/h3-5H,1-2H3,(H,9,12);1H2
InChIKeyURDKXTNWBWVHJA-UHFFFAOYSA-N
XLogP0.62
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxypyridine-3-carbothioamide
CID 43165067
N-pentyl-2-sulfanylpyridine-3-carboxamide
CID 4117618
N-butyl-2-sulfanyl-pyridine-3-carboxamide
CID 4117619
N-propyl-2-sulfanyl-pyridine-3-carboxamide
CID 6096780
N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 4847695
2-Mercaptonicotinamide
CID 4143093
1-Propan-2-yl-2-sulfanylidenepyridine-3-carboxamide
CID 21789696
3-Dimethylcarbamoylhydroxypyridine
CID 19704430
N-(3-methylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 24044542
N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 13502197
N-ethyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 13502198
N-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 13502199

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate?
The IUPAC name of N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate (CID 166523795) is N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate.
What is the SMILES notation for N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate?
The canonical SMILES for N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate is CN(C)C(=O)c1ccc[nH]c1=S.O.
What is the InChIKey of N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate?
The InChIKey is URDKXTNWBWVHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS.H2O/c1-10(2)8(11)6-4-3-5-9-7(6)12;/h3-5H,1-2H3,(H,9,12);1H2.
What are the key properties of N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate?
N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate has a molecular weight of 200.26 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide;hydrate is sourced from PubChem (CID 166523795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).