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

C16H17ClN2O2S — CID 2109466

IUPAC1-(3-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
SMILESCOc1cc(C)c(NC(=S)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C16H17ClN2O2S/c1-10-7-14(20-2)15(21-3)9-13(10)19-16(22)18-12-6-4-5-11(17)8-12/h4-9H,1-3H3,(H2,18,19,22)
InChIKeyXSEQVNATOADPHF-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.47
Rot. Bonds4

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

1-(3-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea (PubChem CID 2109466) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
PubChem CID2109466
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name1-(3-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
SMILESCOc1cc(C)c(NC(=S)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C16H17ClN2O2S/c1-10-7-14(20-2)15(21-3)9-13(10)19-16(22)18-12-6-4-5-11(17)8-12/h4-9H,1-3H3,(H2,18,19,22)
InChIKeyXSEQVNATOADPHF-UHFFFAOYSA-N
XLogP4.47
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)-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-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea (CID 2109466) is 1-(3-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea is COc1cc(C)c(NC(=S)Nc2cccc(Cl)c2)cc1OC.
What is the InChIKey of 1-(3-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea?
The InChIKey is XSEQVNATOADPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-10-7-14(20-2)15(21-3)9-13(10)19-16(22)18-12-6-4-5-11(17)8-12/h4-9H,1-3H3,(H2,18,19,22).
What are the key properties of 1-(3-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea?
1-(3-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea has a molecular weight of 336.84 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea is sourced from PubChem (CID 2109466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).