1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea

C18H22N2O2S2 — CID 2171120

IUPAC1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCOc1ccc(NC(=S)NCCSc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C18H22N2O2S2/c1-13-4-7-15(8-5-13)24-11-10-19-18(23)20-16-9-6-14(21-2)12-17(16)22-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,23)
InChIKeyOITFJABUOBTULS-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.09
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea

1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (PubChem CID 2171120) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
PubChem CID2171120
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCOc1ccc(NC(=S)NCCSc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C18H22N2O2S2/c1-13-4-7-15(8-5-13)24-11-10-19-18(23)20-16-9-6-14(21-2)12-17(16)22-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,23)
InChIKeyOITFJABUOBTULS-UHFFFAOYSA-N
XLogP4.09
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]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-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (CID 2171120) is 1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea is COc1ccc(NC(=S)NCCSc2ccc(C)cc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The InChIKey is OITFJABUOBTULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-13-4-7-15(8-5-13)24-11-10-19-18(23)20-16-9-6-14(21-2)12-17(16)22-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
1-(2,4-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea has a molecular weight of 362.52 g/mol, XLogP of 4.09, 7 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-(4-methylphenyl)sulfanylethyl]thiourea is sourced from PubChem (CID 2171120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).