1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea

C16H16Cl2N2O2S — CID 4036673

IUPAC1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
SMILESCOc1cc(C)c(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C16H16Cl2N2O2S/c1-9-6-14(21-2)15(22-3)8-13(9)20-16(23)19-10-4-5-11(17)12(18)7-10/h4-8H,1-3H3,(H2,19,20,23)
InChIKeyBRDLQJYNKASWSW-UHFFFAOYSA-N
MW371.29 g/mol
LogP5.13
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea

1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea (PubChem CID 4036673) has the molecular formula C16H16Cl2N2O2S and a molecular weight of 371.29 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
PubChem CID4036673
Molecular FormulaC16H16Cl2N2O2S
Molecular Weight371.29 g/mol
Exact Mass370.03
IUPAC Name1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
SMILESCOc1cc(C)c(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C16H16Cl2N2O2S/c1-9-6-14(21-2)15(22-3)8-13(9)20-16(23)19-10-4-5-11(17)12(18)7-10/h4-8H,1-3H3,(H2,19,20,23)
InChIKeyBRDLQJYNKASWSW-UHFFFAOYSA-N
XLogP5.13
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.29
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)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-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea (CID 4036673) is 1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea is COc1cc(C)c(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea?
The InChIKey is BRDLQJYNKASWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O2S/c1-9-6-14(21-2)15(22-3)8-13(9)20-16(23)19-10-4-5-11(17)12(18)7-10/h4-8H,1-3H3,(H2,19,20,23).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea?
1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea has a molecular weight of 371.29 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea is sourced from PubChem (CID 4036673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).