1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea

C16H16N2O2S — CID 797184

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O2S/c1-11-4-2-3-5-13(11)18-16(21)17-9-12-6-7-14-15(8-12)20-10-19-14/h2-8H,9-10H2,1H3,(H2,17,18,21)
InChIKeyGRMBIPFDBFYYHD-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.21
Rot. Bonds3

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

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea (PubChem CID 797184) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea
PubChem CID797184
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O2S/c1-11-4-2-3-5-13(11)18-16(21)17-9-12-6-7-14-15(8-12)20-10-19-14/h2-8H,9-10H2,1H3,(H2,17,18,21)
InChIKeyGRMBIPFDBFYYHD-UHFFFAOYSA-N
XLogP3.21
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea (CID 797184) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea?
The InChIKey is GRMBIPFDBFYYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-4-2-3-5-13(11)18-16(21)17-9-12-6-7-14-15(8-12)20-10-19-14/h2-8H,9-10H2,1H3,(H2,17,18,21).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea has a molecular weight of 300.38 g/mol, XLogP of 3.21, 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-methylphenyl)thiourea is sourced from PubChem (CID 797184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).