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

C16H16N2O2S — CID 686451

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O2S/c1-11-2-5-13(6-3-11)18-16(21)17-9-12-4-7-14-15(8-12)20-10-19-14/h2-8H,9-10H2,1H3,(H2,17,18,21)
InChIKeyYHPFMNQEQIJIQS-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.21
Rot. Bonds3

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

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)thiourea (PubChem CID 686451) 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-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)thiourea
PubChem CID686451
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O2S/c1-11-2-5-13(6-3-11)18-16(21)17-9-12-4-7-14-15(8-12)20-10-19-14/h2-8H,9-10H2,1H3,(H2,17,18,21)
InChIKeyYHPFMNQEQIJIQS-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)thiourea (CID 686451) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)thiourea?
The InChIKey is YHPFMNQEQIJIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-2-5-13(6-3-11)18-16(21)17-9-12-4-7-14-15(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-(4-methylphenyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-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-(4-methylphenyl)thiourea is sourced from PubChem (CID 686451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).