1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

C14H22N2O2S — CID 71787248

IUPAC1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C14H22N2O2S/c1-10-5-11(2)7-12(6-10)16-13(17)15-8-14(3,18)9-19-4/h5-7,18H,8-9H2,1-4H3,(H2,15,16,17)
InChIKeyTZNILJHJEZBCTQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.54
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (PubChem CID 71787248) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
PubChem CID71787248
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C14H22N2O2S/c1-10-5-11(2)7-12(6-10)16-13(17)15-8-14(3,18)9-19-4/h5-7,18H,8-9H2,1-4H3,(H2,15,16,17)
InChIKeyTZNILJHJEZBCTQ-UHFFFAOYSA-N
XLogP2.54
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (CID 71787248) is 1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is CSCC(C)(O)CNC(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The InChIKey is TZNILJHJEZBCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-5-11(2)7-12(6-10)16-13(17)15-8-14(3,18)9-19-4/h5-7,18H,8-9H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea has a molecular weight of 282.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is sourced from PubChem (CID 71787248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).