methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate

C12H11N3O3S — CID 169364510

IUPACmethyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc2c(cc1C(C)=O)OCO2)NC#N
InChIInChI=1S/C12H11N3O3S/c1-7(16)8-3-10-11(18-6-17-10)4-9(8)15-12(19-2)14-5-13/h3-4H,6H2,1-2H3,(H,14,15)
InChIKeyBGXCGRNLGCREDG-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.04
Rot. Bonds2

About methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate

methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate (PubChem CID 169364510) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate
PubChem CID169364510
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Namemethyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc2c(cc1C(C)=O)OCO2)NC#N
InChIInChI=1S/C12H11N3O3S/c1-7(16)8-3-10-11(18-6-17-10)4-9(8)15-12(19-2)14-5-13/h3-4H,6H2,1-2H3,(H,14,15)
InChIKeyBGXCGRNLGCREDG-UHFFFAOYSA-N
XLogP2.04
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate (CID 169364510) is methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate is CS/C(=N\c1cc2c(cc1C(C)=O)OCO2)NC#N.
What is the InChIKey of methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate?
The InChIKey is BGXCGRNLGCREDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-7(16)8-3-10-11(18-6-17-10)4-9(8)15-12(19-2)14-5-13/h3-4H,6H2,1-2H3,(H,14,15).
What are the key properties of methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate?
methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate has a molecular weight of 277.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169364510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).