3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide

C11H13NO2S — CID 82080478

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide
SMILESNC(=S)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13NO2S/c12-11(15)4-2-8-1-3-9-10(7-8)14-6-5-13-9/h1,3,7H,2,4-6H2,(H2,12,15)
InChIKeyXEJYCCPRGHJBCJ-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.68
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide

3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide (PubChem CID 82080478) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide
PubChem CID82080478
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide
SMILESNC(=S)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13NO2S/c12-11(15)4-2-8-1-3-9-10(7-8)14-6-5-13-9/h1,3,7H,2,4-6H2,(H2,12,15)
InChIKeyXEJYCCPRGHJBCJ-UHFFFAOYSA-N
XLogP1.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86947567
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
CID 82122796
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine
CID 62363493
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide (CID 82080478) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide is NC(=S)CCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide?
The InChIKey is XEJYCCPRGHJBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c12-11(15)4-2-8-1-3-9-10(7-8)14-6-5-13-9/h1,3,7H,2,4-6H2,(H2,12,15).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide has a molecular weight of 223.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide is sourced from PubChem (CID 82080478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).