1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea

C14H22N2O2S — CID 71787407

IUPAC1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea
SMILESCSCCC(C)(O)CNC(=O)Nc1ccccc1C
InChIInChI=1S/C14H22N2O2S/c1-11-6-4-5-7-12(11)16-13(17)15-10-14(2,18)8-9-19-3/h4-7,18H,8-10H2,1-3H3,(H2,15,16,17)
InChIKeyZSSHQNZFFAFGAG-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.62
Rot. Bonds6

About 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea

1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea (PubChem CID 71787407) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea
PubChem CID71787407
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea
SMILESCSCCC(C)(O)CNC(=O)Nc1ccccc1C
InChIInChI=1S/C14H22N2O2S/c1-11-6-4-5-7-12(11)16-13(17)15-10-14(2,18)8-9-19-3/h4-7,18H,8-10H2,1-3H3,(H2,15,16,17)
InChIKeyZSSHQNZFFAFGAG-UHFFFAOYSA-N
XLogP2.62
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea?
The IUPAC name of 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea (CID 71787407) is 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea?
The canonical SMILES for 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea is CSCCC(C)(O)CNC(=O)Nc1ccccc1C.
What is the InChIKey of 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea?
The InChIKey is ZSSHQNZFFAFGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-11-6-4-5-7-12(11)16-13(17)15-10-14(2,18)8-9-19-3/h4-7,18H,8-10H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea?
1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea has a molecular weight of 282.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(2-methylphenyl)urea is sourced from PubChem (CID 71787407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).