methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate

C11H14N2O2S — CID 141036089

IUPACmethyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate
SMILESCS/C(N)=N\CCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O2S/c1-16-11(12)13-5-4-8-2-3-9-10(6-8)15-7-14-9/h2-3,6H,4-5,7H2,1H3,(H2,12,13)
InChIKeyAZRIOWASJVBUII-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.64
Rot. Bonds3

About methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate

methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate (PubChem CID 141036089) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate
PubChem CID141036089
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Namemethyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate
SMILESCS/C(N)=N\CCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O2S/c1-16-11(12)13-5-4-8-2-3-9-10(6-8)15-7-14-9/h2-3,6H,4-5,7H2,1H3,(H2,12,13)
InChIKeyAZRIOWASJVBUII-UHFFFAOYSA-N
XLogP1.64
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine
CID 110913854
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110913853
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925978
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine
CID 62363493
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111034162
methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate
CID 171986260
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate?
The IUPAC name of methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate (CID 141036089) is methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate?
The canonical SMILES for methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate is CS/C(N)=N\CCc1ccc2c(c1)OCO2.
What is the InChIKey of methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate?
The InChIKey is AZRIOWASJVBUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-16-11(12)13-5-4-8-2-3-9-10(6-8)15-7-14-9/h2-3,6H,4-5,7H2,1H3,(H2,12,13).
What are the key properties of methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate?
methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate has a molecular weight of 238.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate is sourced from PubChem (CID 141036089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).