N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide

C11H16N2OS — CID 52561835

IUPACN-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCCN(C)C(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H16N2OS/c1-3-4-8-13(2)11(14)9-6-5-7-12-10(9)15/h5-7H,3-4,8H2,1-2H3,(H,12,15)
InChIKeyHPUNFJXJKXOEED-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.62
Rot. Bonds4

About N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide

N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 52561835) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID52561835
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC NameN-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCCN(C)C(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H16N2OS/c1-3-4-8-13(2)11(14)9-6-5-7-12-10(9)15/h5-7H,3-4,8H2,1-2H3,(H,12,15)
InChIKeyHPUNFJXJKXOEED-UHFFFAOYSA-N
XLogP2.62
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.62
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

N-[2-(dimethylamino)ethyl]-N-ethyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 88537773
N-[(4-fluorophenyl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 134057227
N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 170938693
pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate
CID 67377626
1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one
CID 77228632
N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 43054352
N-butyl-N-methyl-4-oxo-1H-pyridine-2-carboxamide
CID 110855738
N-(2-ethylhexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 42941260
3-amino-N-butyl-2-ethoxy-N-methylbenzamide
CID 113386345
ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 91103055
sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate
CID 165454901
N-butyl-2,3-dimethoxy-N-methylbenzamide
CID 78796146

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 52561835) is N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide is CCCCN(C)C(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is HPUNFJXJKXOEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-3-4-8-13(2)11(14)9-6-5-7-12-10(9)15/h5-7H,3-4,8H2,1-2H3,(H,12,15).
What are the key properties of N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 224.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 52561835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).