3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid

C6H7NO2S — CID 176539214

IUPAC3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid
SMILESC=NC(C(=O)S)C(C)=C=O
InChIInChI=1S/C6H7NO2S/c1-4(3-8)5(7-2)6(9)10/h5H,2H2,1H3,(H,9,10)
InChIKeyGDWSEQHRTDAFNC-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.29
Rot. Bonds3

About 3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid

3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid (PubChem CID 176539214) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid.

Molecular Properties

Compound Name3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid
PubChem CID176539214
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid
SMILESC=NC(C(=O)S)C(C)=C=O
InChIInChI=1S/C6H7NO2S/c1-4(3-8)5(7-2)6(9)10/h5H,2H2,1H3,(H,9,10)
InChIKeyGDWSEQHRTDAFNC-UHFFFAOYSA-N
XLogP0.29
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylprop-1-en-1-one;molecular iodine
CID 157139585
propa-1,2-diene;propan-2-one
CID 159669386
(3R)-3-(methylideneamino)-4-sulfanylbutan-2-one
CID 89325211
(2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid
CID 141131421
ethanethioic S-acid;gadolinium
CID 159325834
acetic acid;N-methylidenehydroxylamine
CID 22247177
acetic acid;ethenone
CID 174780267
5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one
CID 123468742
2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid
CID 87262597
ethyl 2-bromo-3-methyl-4-oxobut-3-enoate
CID 141412386
1-[(methylideneamino)-oxidoamino]propan-2-one
CID 163707882
ethanethioic S-acid;prop-1-ene
CID 174856563

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid?
The IUPAC name of 3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid (CID 176539214) is 3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid.
What is the SMILES notation for 3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid?
The canonical SMILES for 3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid is C=NC(C(=O)S)C(C)=C=O.
What is the InChIKey of 3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid?
The InChIKey is GDWSEQHRTDAFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c1-4(3-8)5(7-2)6(9)10/h5H,2H2,1H3,(H,9,10).
What are the key properties of 3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid?
3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid has a molecular weight of 157.19 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid is sourced from PubChem (CID 176539214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).