1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea

C17H18N2O3S — CID 948138

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18N2O3S/c1-2-20-14-6-4-13(5-7-14)19-17(23)18-10-12-3-8-15-16(9-12)22-11-21-15/h3-9H,2,10-11H2,1H3,(H2,18,19,23)
InChIKeyNNOCSHHVOSQQFI-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.30
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea (PubChem CID 948138) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea
PubChem CID948138
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18N2O3S/c1-2-20-14-6-4-13(5-7-14)19-17(23)18-10-12-3-8-15-16(9-12)22-11-21-15/h3-9H,2,10-11H2,1H3,(H2,18,19,23)
InChIKeyNNOCSHHVOSQQFI-UHFFFAOYSA-N
XLogP3.30
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea (CID 948138) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea?
The InChIKey is NNOCSHHVOSQQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-2-20-14-6-4-13(5-7-14)19-17(23)18-10-12-3-8-15-16(9-12)22-11-21-15/h3-9H,2,10-11H2,1H3,(H2,18,19,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea has a molecular weight of 330.41 g/mol, XLogP of 3.30, 5 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-ylmethyl)-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 948138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).