1-(2,4-dimethoxyphenyl)-3-phenylthiourea

C15H16N2O2S — CID 846498

IUPAC1-(2,4-dimethoxyphenyl)-3-phenylthiourea
SMILESCOc1ccc(NC(=S)Nc2ccccc2)c(OC)c1
InChIInChI=1S/C15H16N2O2S/c1-18-12-8-9-13(14(10-12)19-2)17-15(20)16-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,16,17,20)
InChIKeySXBQYNMIGKPEMS-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.51
Rot. Bonds4

About 1-(2,4-dimethoxyphenyl)-3-phenylthiourea

1-(2,4-dimethoxyphenyl)-3-phenylthiourea (PubChem CID 846498) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-phenylthiourea
PubChem CID846498
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-(2,4-dimethoxyphenyl)-3-phenylthiourea
SMILESCOc1ccc(NC(=S)Nc2ccccc2)c(OC)c1
InChIInChI=1S/C15H16N2O2S/c1-18-12-8-9-13(14(10-12)19-2)17-15(20)16-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,16,17,20)
InChIKeySXBQYNMIGKPEMS-UHFFFAOYSA-N
XLogP3.51
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenylthiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-phenylthiourea (CID 846498) is 1-(2,4-dimethoxyphenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-phenylthiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-phenylthiourea is COc1ccc(NC(=S)Nc2ccccc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-phenylthiourea?
The InChIKey is SXBQYNMIGKPEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-18-12-8-9-13(14(10-12)19-2)17-15(20)16-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,16,17,20).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-phenylthiourea?
1-(2,4-dimethoxyphenyl)-3-phenylthiourea has a molecular weight of 288.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-phenylthiourea is sourced from PubChem (CID 846498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).