1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea

C19H22N2O3S — CID 100615004

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
SMILESCCOc1ccccc1CCCNC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3S/c1-2-22-16-8-4-3-6-14(16)7-5-11-20-19(25)21-15-9-10-17-18(12-15)24-13-23-17/h3-4,6,8-10,12H,2,5,7,11,13H2,1H3,(H2,20,21,25)
InChIKeyABENUENSIKFGJK-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.73
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea (PubChem CID 100615004) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
PubChem CID100615004
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
SMILESCCOc1ccccc1CCCNC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3S/c1-2-22-16-8-4-3-6-14(16)7-5-11-20-19(25)21-15-9-10-17-18(12-15)24-13-23-17/h3-4,6,8-10,12H,2,5,7,11,13H2,1H3,(H2,20,21,25)
InChIKeyABENUENSIKFGJK-UHFFFAOYSA-N
XLogP3.73
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.73
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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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea
CID 3801056
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614832
1-[3-(2-ethoxyphenyl)propyl]-3-(4-ethylphenyl)thiourea
CID 100614936
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615226
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757202
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712
1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea
CID 100614954
1-(2,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614857
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111100175
N-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenoxy)propanamide
CID 2082414

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea (CID 100615004) is 1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea is CCOc1ccccc1CCCNC(=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
The InChIKey is ABENUENSIKFGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-2-22-16-8-4-3-6-14(16)7-5-11-20-19(25)21-15-9-10-17-18(12-15)24-13-23-17/h3-4,6,8-10,12H,2,5,7,11,13H2,1H3,(H2,20,21,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea has a molecular weight of 358.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea is sourced from PubChem (CID 100615004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).