1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea

C17H16N2O3S — CID 8626665

IUPAC1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
SMILESCC(=O)c1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H16N2O3S/c1-11(20)13-3-2-4-14(8-13)19-17(23)18-9-12-5-6-15-16(7-12)22-10-21-15/h2-8H,9-10H2,1H3,(H2,18,19,23)
InChIKeyQWHJUOISNSAJPM-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.10
Rot. Bonds4

About 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea

1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea (PubChem CID 8626665) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
PubChem CID8626665
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
SMILESCC(=O)c1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H16N2O3S/c1-11(20)13-3-2-4-14(8-13)19-17(23)18-9-12-5-6-15-16(7-12)22-10-21-15/h2-8H,9-10H2,1H3,(H2,18,19,23)
InChIKeyQWHJUOISNSAJPM-UHFFFAOYSA-N
XLogP3.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.10
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

N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 2989792
2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
CID 109258234
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N-methylbenzamide
CID 51190200
N-[3-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetamide
CID 43088004
N-(3-acetylphenyl)-6-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carboxamide
CID 109157444
N-[3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111843827
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide
CID 108969732
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea (CID 8626665) is 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea is CC(=O)c1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea?
The InChIKey is QWHJUOISNSAJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-11(20)13-3-2-4-14(8-13)19-17(23)18-9-12-5-6-15-16(7-12)22-10-21-15/h2-8H,9-10H2,1H3,(H2,18,19,23).
What are the key properties of 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea?
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea has a molecular weight of 328.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea is sourced from PubChem (CID 8626665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).