3-(4-ethoxyphenyl)-1,1-dimethylthiourea

C11H16N2OS — CID 771647

IUPAC3-(4-ethoxyphenyl)-1,1-dimethylthiourea
SMILESCCOc1ccc(NC(=S)N(C)C)cc1
InChIInChI=1S/C11H16N2OS/c1-4-14-10-7-5-9(6-8-10)12-11(15)13(2)3/h5-8H,4H2,1-3H3,(H,12,15)
InChIKeyBUWULXOJLGNTGU-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.34
Rot. Bonds3

About 3-(4-ethoxyphenyl)-1,1-dimethylthiourea

3-(4-ethoxyphenyl)-1,1-dimethylthiourea (PubChem CID 771647) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1,1-dimethylthiourea
PubChem CID771647
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name3-(4-ethoxyphenyl)-1,1-dimethylthiourea
SMILESCCOc1ccc(NC(=S)N(C)C)cc1
InChIInChI=1S/C11H16N2OS/c1-4-14-10-7-5-9(6-8-10)12-11(15)13(2)3/h5-8H,4H2,1-3H3,(H,12,15)
InChIKeyBUWULXOJLGNTGU-UHFFFAOYSA-N
XLogP2.34
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(4-ethoxyphenyl)-1,1-dimethylthiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1,1-dimethylthiourea (CID 771647) is 3-(4-ethoxyphenyl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1,1-dimethylthiourea is CCOc1ccc(NC(=S)N(C)C)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1,1-dimethylthiourea?
The InChIKey is BUWULXOJLGNTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-4-14-10-7-5-9(6-8-10)12-11(15)13(2)3/h5-8H,4H2,1-3H3,(H,12,15).
What are the key properties of 3-(4-ethoxyphenyl)-1,1-dimethylthiourea?
3-(4-ethoxyphenyl)-1,1-dimethylthiourea has a molecular weight of 224.33 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1,1-dimethylthiourea is sourced from PubChem (CID 771647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).