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

C11H14N2O3S — CID 2731592

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H14N2O3S/c14-4-3-12-11(17)13-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7,14H,3-6H2,(H2,12,13,17)
InChIKeyPQSNGVIGWCGJFV-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.74
Rot. Bonds3

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)thiourea (PubChem CID 2731592) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)thiourea
PubChem CID2731592
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H14N2O3S/c14-4-3-12-11(17)13-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7,14H,3-6H2,(H2,12,13,17)
InChIKeyPQSNGVIGWCGJFV-UHFFFAOYSA-N
XLogP0.74
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoylamino)phenyl] sulfamate
CID 70696645
6,7-dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[d]imidazole-2-thiol
CID 2775269
(2,3-Dihydro-1,4-benzodioxin-6-yl)urea
CID 3837306
N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 970603
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylthiourea
CID 2731591
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3,4,5-trimethoxyphenyl)thiourea
CID 2826098
1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea
CID 4838964
1-(3-Chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 20411474
1-(4-Bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 20411478
1-Cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 844261
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-imidazol-2-amine
CID 3086247
N-(3,4-dimethoxyphenyl)-1-azepanecarbothioamide
CID 697065

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)thiourea (CID 2731592) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)thiourea is OCCNC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)thiourea?
The InChIKey is PQSNGVIGWCGJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c14-4-3-12-11(17)13-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7,14H,3-6H2,(H2,12,13,17).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)thiourea has a molecular weight of 254.31 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 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-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 2731592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).