1,1-bis(2-hydroxyethyl)-3-phenylthiourea

C11H16N2O2S — CID 854197

IUPAC1,1-bis(2-hydroxyethyl)-3-phenylthiourea
SMILESOCCN(CCO)C(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2O2S/c14-8-6-13(7-9-15)11(16)12-10-4-2-1-3-5-10/h1-5,14-15H,6-9H2,(H,12,16)
InChIKeyZGDZNLKZTKGOCC-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.67
Rot. Bonds5

About 1,1-bis(2-hydroxyethyl)-3-phenylthiourea

1,1-bis(2-hydroxyethyl)-3-phenylthiourea (PubChem CID 854197) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 1,1-bis(2-hydroxyethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1,1-bis(2-hydroxyethyl)-3-phenylthiourea
PubChem CID854197
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name1,1-bis(2-hydroxyethyl)-3-phenylthiourea
SMILESOCCN(CCO)C(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2O2S/c14-8-6-13(7-9-15)11(16)12-10-4-2-1-3-5-10/h1-5,14-15H,6-9H2,(H,12,16)
InChIKeyZGDZNLKZTKGOCC-UHFFFAOYSA-N
XLogP0.67
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.67
H-Bond Donors ≤ 53
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 1,1-bis(2-hydroxyethyl)-3-phenylthiourea?
The IUPAC name of 1,1-bis(2-hydroxyethyl)-3-phenylthiourea (CID 854197) is 1,1-bis(2-hydroxyethyl)-3-phenylthiourea.
What is the SMILES notation for 1,1-bis(2-hydroxyethyl)-3-phenylthiourea?
The canonical SMILES for 1,1-bis(2-hydroxyethyl)-3-phenylthiourea is OCCN(CCO)C(=S)Nc1ccccc1.
What is the InChIKey of 1,1-bis(2-hydroxyethyl)-3-phenylthiourea?
The InChIKey is ZGDZNLKZTKGOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c14-8-6-13(7-9-15)11(16)12-10-4-2-1-3-5-10/h1-5,14-15H,6-9H2,(H,12,16).
What are the key properties of 1,1-bis(2-hydroxyethyl)-3-phenylthiourea?
1,1-bis(2-hydroxyethyl)-3-phenylthiourea has a molecular weight of 240.33 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-hydroxyethyl)-3-phenylthiourea is sourced from PubChem (CID 854197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).