1-(2,5-dimethoxyphenyl)-3-methylthiourea

C10H14N2O2S — CID 853980

IUPAC1-(2,5-dimethoxyphenyl)-3-methylthiourea
SMILESCNC(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C10H14N2O2S/c1-11-10(15)12-8-6-7(13-2)4-5-9(8)14-3/h4-6H,1-3H3,(H2,11,12,15)
InChIKeyJVBGNPPYXIWVPH-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.62
Rot. Bonds3

About 1-(2,5-dimethoxyphenyl)-3-methylthiourea

1-(2,5-dimethoxyphenyl)-3-methylthiourea (PubChem CID 853980) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-methylthiourea
PubChem CID853980
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name1-(2,5-dimethoxyphenyl)-3-methylthiourea
SMILESCNC(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C10H14N2O2S/c1-11-10(15)12-8-6-7(13-2)4-5-9(8)14-3/h4-6H,1-3H3,(H2,11,12,15)
InChIKeyJVBGNPPYXIWVPH-UHFFFAOYSA-N
XLogP1.62
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.62
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-(2,5-dimethoxyphenyl)-3-methylthiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-methylthiourea (CID 853980) is 1-(2,5-dimethoxyphenyl)-3-methylthiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-methylthiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-methylthiourea is CNC(=S)Nc1cc(OC)ccc1OC.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-methylthiourea?
The InChIKey is JVBGNPPYXIWVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-11-10(15)12-8-6-7(13-2)4-5-9(8)14-3/h4-6H,1-3H3,(H2,11,12,15).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-methylthiourea?
1-(2,5-dimethoxyphenyl)-3-methylthiourea has a molecular weight of 226.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-methylthiourea is sourced from PubChem (CID 853980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).