1-benzyl-3-(2,4-dimethoxyphenyl)thiourea

C16H18N2O2S — CID 799215

IUPAC1-benzyl-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccccc2)c(OC)c1
InChIInChI=1S/C16H18N2O2S/c1-19-13-8-9-14(15(10-13)20-2)18-16(21)17-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H2,17,18,21)
InChIKeyDFYQINNSKHTSOU-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.19
Rot. Bonds5

About 1-benzyl-3-(2,4-dimethoxyphenyl)thiourea

1-benzyl-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 799215) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID799215
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-benzyl-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccccc2)c(OC)c1
InChIInChI=1S/C16H18N2O2S/c1-19-13-8-9-14(15(10-13)20-2)18-16(21)17-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H2,17,18,21)
InChIKeyDFYQINNSKHTSOU-UHFFFAOYSA-N
XLogP3.19
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.19
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-benzyl-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(2,4-dimethoxyphenyl)thiourea (CID 799215) is 1-benzyl-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NCc2ccccc2)c(OC)c1.
What is the InChIKey of 1-benzyl-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is DFYQINNSKHTSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-19-13-8-9-14(15(10-13)20-2)18-16(21)17-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-benzyl-3-(2,4-dimethoxyphenyl)thiourea?
1-benzyl-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 302.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 799215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).