1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea

C19H22N2O3S — CID 3801056

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccccc1CCNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N2O3S/c1-2-22-16-6-4-3-5-14(16)9-10-20-19(25)21-15-7-8-17-18(13-15)24-12-11-23-17/h3-8,13H,2,9-12H2,1H3,(H2,20,21,25)
InChIKeyWUEOTZGKZXYAFJ-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.39
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea (PubChem CID 3801056) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea
PubChem CID3801056
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccccc1CCNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N2O3S/c1-2-22-16-6-4-3-5-14(16)9-10-20-19(25)21-15-7-8-17-18(13-15)24-12-11-23-17/h3-8,13H,2,9-12H2,1H3,(H2,20,21,25)
InChIKeyWUEOTZGKZXYAFJ-UHFFFAOYSA-N
XLogP3.39
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615004
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111100175
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7524388
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757202
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxyphenoxy)acetamide
CID 2578550
1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614832
1-[3-(2-ethoxyphenyl)propyl]-3-(4-ethylphenyl)thiourea
CID 100614936
1-(4-ethoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 8658273
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615226
1-[2-(3,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 5224260

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea (CID 3801056) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea is CCOc1ccccc1CCNC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea?
The InChIKey is WUEOTZGKZXYAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-2-22-16-6-4-3-5-14(16)9-10-20-19(25)21-15-7-8-17-18(13-15)24-12-11-23-17/h3-8,13H,2,9-12H2,1H3,(H2,20,21,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea has a molecular weight of 358.46 g/mol, XLogP of 3.39, 6 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-[2-(2-ethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 3801056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).