3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea

C15H24N2O2S — CID 111431587

IUPAC3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)N(C)CCO
InChIInChI=1S/C15H24N2O2S/c1-11-10-12(20-15(2,3)4)6-7-13(11)16-14(19)17(5)8-9-18/h6-7,10,18H,8-9H2,1-5H3,(H,16,19)
InChIKeyIRMKJHWJRDHSEK-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.34
Rot. Bonds4

About 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea

3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea (PubChem CID 111431587) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
PubChem CID111431587
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)N(C)CCO
InChIInChI=1S/C15H24N2O2S/c1-11-10-12(20-15(2,3)4)6-7-13(11)16-14(19)17(5)8-9-18/h6-7,10,18H,8-9H2,1-5H3,(H,16,19)
InChIKeyIRMKJHWJRDHSEK-UHFFFAOYSA-N
XLogP3.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859220
3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111754817
1-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 111976910
(2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116986
3-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)butanamide
CID 119765612
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-(2-methyl-4-phenylsulfanylphenyl)urea
CID 111926146
3-(2-fluoro-4-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431097
2-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)pentanamide
CID 119313181
4-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)pentanamide;hydrochloride
CID 120561921
N-[4-(1,1-difluoroethylsulfanyl)-2-methylphenyl]acetamide
CID 170047939
3-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)benzamide;hydrochloride
CID 119765605
3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429218

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea (CID 111431587) is 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea is Cc1cc(SC(C)(C)C)ccc1NC(=O)N(C)CCO.
What is the InChIKey of 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea?
The InChIKey is IRMKJHWJRDHSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-11-10-12(20-15(2,3)4)6-7-13(11)16-14(19)17(5)8-9-18/h6-7,10,18H,8-9H2,1-5H3,(H,16,19).
What are the key properties of 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea?
3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea has a molecular weight of 296.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 111431587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).