1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea

C17H18N2O2S — CID 800266

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C17H18N2O2S/c1-11-3-5-14(12(2)7-11)19-17(22)18-9-13-4-6-15-16(8-13)21-10-20-15/h3-8H,9-10H2,1-2H3,(H2,18,19,22)
InChIKeyNVKDOFGHWLTHNV-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.52
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea (PubChem CID 800266) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea
PubChem CID800266
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C17H18N2O2S/c1-11-3-5-14(12(2)7-11)19-17(22)18-9-13-4-6-15-16(8-13)21-10-20-15/h3-8H,9-10H2,1-2H3,(H2,18,19,22)
InChIKeyNVKDOFGHWLTHNV-UHFFFAOYSA-N
XLogP3.52
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea (CID 800266) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is NVKDOFGHWLTHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11-3-5-14(12(2)7-11)19-17(22)18-9-13-4-6-15-16(8-13)21-10-20-15/h3-8H,9-10H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 314.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 800266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).