[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate

C12H11N3O3S — CID 3610212

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate
SMILESC/N=C(\NC#N)SCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O3S/c1-14-12(15-6-13)19-5-9(16)8-2-3-10-11(4-8)18-7-17-10/h2-4H,5,7H2,1H3,(H,14,15)
InChIKeyAJAOQAZTNYYSOJ-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.39
Rot. Bonds3

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate (PubChem CID 3610212) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate
PubChem CID3610212
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate
SMILESC/N=C(\NC#N)SCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O3S/c1-14-12(15-6-13)19-5-9(16)8-2-3-10-11(4-8)18-7-17-10/h2-4H,5,7H2,1H3,(H,14,15)
InChIKeyAJAOQAZTNYYSOJ-UHFFFAOYSA-N
XLogP1.39
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile
CID 60678833
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(1,3-benzodioxol-5-yl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 63737830
1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone
CID 47356559
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
CID 59303845
CID 59303845
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548
1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone
CID 143294185
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135488234
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
CID 82114127
N'-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxamide
CID 6085946

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate (CID 3610212) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate is C/N=C(\NC#N)SCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate?
The InChIKey is AJAOQAZTNYYSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-14-12(15-6-13)19-5-9(16)8-2-3-10-11(4-8)18-7-17-10/h2-4H,5,7H2,1H3,(H,14,15).
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate has a molecular weight of 277.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate is sourced from PubChem (CID 3610212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).