[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate

C10H12N4O3S — CID 77060708

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C10H12N4O3S/c11-10(14-12)18-4-9(15)13-6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5,12H2,(H2,11,14)(H,13,15)
InChIKeyWESWQTYUOMPESQ-UHFFFAOYSA-N
MW268.30 g/mol
LogP0.28
Rot. Bonds3

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate (PubChem CID 77060708) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
PubChem CID77060708
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C10H12N4O3S/c11-10(14-12)18-4-9(15)13-6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5,12H2,(H2,11,14)(H,13,15)
InChIKeyWESWQTYUOMPESQ-UHFFFAOYSA-N
XLogP0.28
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
2-azido-N-(1,3-benzodioxol-5-yl)acetamide
CID 52940396
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064800
methyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpropanoate
CID 8785432
N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide
CID 4794988
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667
3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide
CID 28713210
N-(1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 8892824
N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 857457
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 28771218

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate (CID 77060708) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate is NN=C(N)SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
The InChIKey is WESWQTYUOMPESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c11-10(14-12)18-4-9(15)13-6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5,12H2,(H2,11,14)(H,13,15).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate has a molecular weight of 268.30 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77060708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).