N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide

C12H10N2O2S — CID 95914119

IUPACN-[(2S)-2-cyano-3-oxobutanethioyl]benzamide
SMILESCC(=O)[C@H](C#N)C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C12H10N2O2S/c1-8(15)10(7-13)12(17)14-11(16)9-5-3-2-4-6-9/h2-6,10H,1H3,(H,14,16,17)/t10-/m0/s1
InChIKeyJMSWYZCHWHNWJZ-JTQLQIEISA-N
MW246.29 g/mol
LogP1.47
Rot. Bonds3

About N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide

N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide (PubChem CID 95914119) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-3-oxobutanethioyl]benzamide
PubChem CID95914119
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC NameN-[(2S)-2-cyano-3-oxobutanethioyl]benzamide
SMILESCC(=O)[C@H](C#N)C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C12H10N2O2S/c1-8(15)10(7-13)12(17)14-11(16)9-5-3-2-4-6-9/h2-6,10H,1H3,(H,14,16,17)/t10-/m0/s1
InChIKeyJMSWYZCHWHNWJZ-JTQLQIEISA-N
XLogP1.47
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide
CID 82045387
N-methylbenzamide
CID 11954
N-(2-cyano-3,3-dimethylbutanoyl)benzamide
CID 13449411
N-carbonocyanidoylbenzamide
CID 121227366
methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
N-benzyl-2-cyano-3-oxobutanamide
CID 47275479
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
ethane;N-methylbenzamide;2-methylpropane
CID 161462553
N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide
CID 137331268
N-methylbenzamide;molecular hydrogen
CID 142972595
lithium;hydride;N-methylbenzamide
CID 173287348
N-[(3S)-3-cyano-3-cyclopropylpropanoyl]benzamide
CID 134999989

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide?
The IUPAC name of N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide (CID 95914119) is N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide.
What is the SMILES notation for N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide?
The canonical SMILES for N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide is CC(=O)[C@H](C#N)C(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide?
The InChIKey is JMSWYZCHWHNWJZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-8(15)10(7-13)12(17)14-11(16)9-5-3-2-4-6-9/h2-6,10H,1H3,(H,14,16,17)/t10-/m0/s1.
What are the key properties of N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide?
N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide has a molecular weight of 246.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide is sourced from PubChem (CID 95914119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).