3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide

C12H9N3O3S — CID 62684138

IUPAC3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C12H9N3O3S/c13-11(19)10-12(15-4-3-14-10)18-7-1-2-8-9(5-7)17-6-16-8/h1-5H,6H2,(H2,13,19)
InChIKeyFAUXAMVTASJTRW-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.63
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide

3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide (PubChem CID 62684138) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide
PubChem CID62684138
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C12H9N3O3S/c13-11(19)10-12(15-4-3-14-10)18-7-1-2-8-9(5-7)17-6-16-8/h1-5H,6H2,(H2,13,19)
InChIKeyFAUXAMVTASJTRW-UHFFFAOYSA-N
XLogP1.63
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide
CID 62684473
2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbaldehyde
CID 114055648
6-(1,3-benzodioxol-5-yloxy)-5-methylpyridin-3-amine
CID 62476577
2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine
CID 113222181
4-(1,3-benzodioxol-5-yloxy)pyrimidin-2-amine
CID 80881241
N-[[2-(1,3-benzodioxol-5-yloxy)-3-pyridinyl]methyl]cyclopropanamine
CID 62298280
6-(1,3-benzodioxol-5-yloxy)-5-bromo-4-methylpyridin-3-amine
CID 104507278
4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide
CID 29032962
2-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine
CID 63868415
N-(4-aminocyclohexyl)-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide;hydrochloride
CID 22058434
[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]azanium
CID 58591180
1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline
CID 58658890

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide (CID 62684138) is 3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide is NC(=S)c1nccnc1Oc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide?
The InChIKey is FAUXAMVTASJTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c13-11(19)10-12(15-4-3-14-10)18-7-1-2-8-9(5-7)17-6-16-8/h1-5H,6H2,(H2,13,19).
What are the key properties of 3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide?
3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide has a molecular weight of 275.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide is sourced from PubChem (CID 62684138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).