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

C16H18N2O2S2 — CID 972146

IUPAC1-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccccc2SC)c(OC)c1
InChIInChI=1S/C16H18N2O2S2/c1-19-11-8-9-12(14(10-11)20-2)17-16(21)18-13-6-4-5-7-15(13)22-3/h4-10H,1-3H3,(H2,17,18,21)
InChIKeyWBIJZIRNVLZQHN-UHFFFAOYSA-N
MW334.47 g/mol
LogP4.23
Rot. Bonds5

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

1-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea (PubChem CID 972146) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
PubChem CID972146
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccccc2SC)c(OC)c1
InChIInChI=1S/C16H18N2O2S2/c1-19-11-8-9-12(14(10-11)20-2)17-16(21)18-13-6-4-5-7-15(13)22-3/h4-10H,1-3H3,(H2,17,18,21)
InChIKeyWBIJZIRNVLZQHN-UHFFFAOYSA-N
XLogP4.23
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea (CID 972146) is 1-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea is COc1ccc(NC(=S)Nc2ccccc2SC)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea?
The InChIKey is WBIJZIRNVLZQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-19-11-8-9-12(14(10-11)20-2)17-16(21)18-13-6-4-5-7-15(13)22-3/h4-10H,1-3H3,(H2,17,18,21).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea?
1-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea has a molecular weight of 334.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 972146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).