(2S)-2-cyano-3-oxobutanethioamide

C5H6N2OS — CID 6932228

IUPAC(2S)-2-cyano-3-oxobutanethioamide
SMILESCC(=O)[C@H](C#N)C(N)=S
InChIInChI=1S/C5H6N2OS/c1-3(8)4(2-6)5(7)9/h4H,1H3,(H2,7,9)/t4-/m0/s1
InChIKeyVRQHHDHZKZNHDZ-BYPYZUCNSA-N
MW142.18 g/mol
LogP0.00
Rot. Bonds2

About (2S)-2-cyano-3-oxobutanethioamide

(2S)-2-cyano-3-oxobutanethioamide (PubChem CID 6932228) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is (2S)-2-cyano-3-oxobutanethioamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-oxobutanethioamide
PubChem CID6932228
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC Name(2S)-2-cyano-3-oxobutanethioamide
SMILESCC(=O)[C@H](C#N)C(N)=S
InChIInChI=1S/C5H6N2OS/c1-3(8)4(2-6)5(7)9/h4H,1H3,(H2,7,9)/t4-/m0/s1
InChIKeyVRQHHDHZKZNHDZ-BYPYZUCNSA-N
XLogP0.00
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-oxobutanethioamide?
The IUPAC name of (2S)-2-cyano-3-oxobutanethioamide (CID 6932228) is (2S)-2-cyano-3-oxobutanethioamide.
What is the SMILES notation for (2S)-2-cyano-3-oxobutanethioamide?
The canonical SMILES for (2S)-2-cyano-3-oxobutanethioamide is CC(=O)[C@H](C#N)C(N)=S.
What is the InChIKey of (2S)-2-cyano-3-oxobutanethioamide?
The InChIKey is VRQHHDHZKZNHDZ-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H6N2OS/c1-3(8)4(2-6)5(7)9/h4H,1H3,(H2,7,9)/t4-/m0/s1.
What are the key properties of (2S)-2-cyano-3-oxobutanethioamide?
(2S)-2-cyano-3-oxobutanethioamide has a molecular weight of 142.18 g/mol, XLogP of 0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-oxobutanethioamide is sourced from PubChem (CID 6932228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).