1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea

C17H20N2O3S — CID 899558

IUPAC1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CNC(=S)Nc2cc(OC)ccc2OC)c1
InChIInChI=1S/C17H20N2O3S/c1-20-13-6-4-5-12(9-13)11-18-17(23)19-15-10-14(21-2)7-8-16(15)22-3/h4-10H,11H2,1-3H3,(H2,18,19,23)
InChIKeyWNWXAQPJXZPNJV-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.20
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea

1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea (PubChem CID 899558) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
PubChem CID899558
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CNC(=S)Nc2cc(OC)ccc2OC)c1
InChIInChI=1S/C17H20N2O3S/c1-20-13-6-4-5-12(9-13)11-18-17(23)19-15-10-14(21-2)7-8-16(15)22-3/h4-10H,11H2,1-3H3,(H2,18,19,23)
InChIKeyWNWXAQPJXZPNJV-UHFFFAOYSA-N
XLogP3.20
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]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-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea (CID 899558) is 1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea is COc1cccc(CNC(=S)Nc2cc(OC)ccc2OC)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea?
The InChIKey is WNWXAQPJXZPNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-20-13-6-4-5-12(9-13)11-18-17(23)19-15-10-14(21-2)7-8-16(15)22-3/h4-10H,11H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea?
1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea has a molecular weight of 332.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 899558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).