1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea

C11H16N2OS — CID 2171225

IUPAC1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NCCO)c1
InChIInChI=1S/C11H16N2OS/c1-8-5-9(2)7-10(6-8)13-11(15)12-3-4-14/h5-7,14H,3-4H2,1-2H3,(H2,12,13,15)
InChIKeyQLCDUUVPJBSQEZ-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.58
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea

1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea (PubChem CID 2171225) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea
PubChem CID2171225
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NCCO)c1
InChIInChI=1S/C11H16N2OS/c1-8-5-9(2)7-10(6-8)13-11(15)12-3-4-14/h5-7,14H,3-4H2,1-2H3,(H2,12,13,15)
InChIKeyQLCDUUVPJBSQEZ-UHFFFAOYSA-N
XLogP1.58
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.58
H-Bond Donors ≤ 53
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 1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea (CID 2171225) is 1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea is Cc1cc(C)cc(NC(=S)NCCO)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea?
The InChIKey is QLCDUUVPJBSQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-8-5-9(2)7-10(6-8)13-11(15)12-3-4-14/h5-7,14H,3-4H2,1-2H3,(H2,12,13,15).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea?
1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea has a molecular weight of 224.33 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 2171225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).