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

C13H18N2O3S — CID 2958108

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O3S/c1-16-6-2-5-14-13(19)15-10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,2,5-8H2,1H3,(H2,14,15,19)
InChIKeyGHJDGJBHZLWIES-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.78
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea (PubChem CID 2958108) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea
PubChem CID2958108
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O3S/c1-16-6-2-5-14-13(19)15-10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,2,5-8H2,1H3,(H2,14,15,19)
InChIKeyGHJDGJBHZLWIES-UHFFFAOYSA-N
XLogP1.78
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea (CID 2958108) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea?
The InChIKey is GHJDGJBHZLWIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-16-6-2-5-14-13(19)15-10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,2,5-8H2,1H3,(H2,14,15,19).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea has a molecular weight of 282.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 2958108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).