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

C18H28N2O2S — CID 111859220

IUPAC3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)N(C)CC(O)C1CC1
InChIInChI=1S/C18H28N2O2S/c1-12-10-14(23-18(2,3)4)8-9-15(12)19-17(22)20(5)11-16(21)13-6-7-13/h8-10,13,16,21H,6-7,11H2,1-5H3,(H,19,22)
InChIKeyAEZRQXWOHMDCHY-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.12
Rot. Bonds5

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

3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea (PubChem CID 111859220) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
PubChem CID111859220
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)N(C)CC(O)C1CC1
InChIInChI=1S/C18H28N2O2S/c1-12-10-14(23-18(2,3)4)8-9-15(12)19-17(22)20(5)11-16(21)13-6-7-13/h8-10,13,16,21H,6-7,11H2,1-5H3,(H,19,22)
InChIKeyAEZRQXWOHMDCHY-UHFFFAOYSA-N
XLogP4.12
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431587
3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111754817
3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859004
1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea
CID 111859091
(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-cyclopropyl-2-hydroxyethyl)-3-(3,5-dichlorophenyl)-1-methylurea
CID 111859033
N-(4-tert-butylsulfanyl-2-methylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119765619
1-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 111976910
2-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)pentanamide
CID 119313181
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[4-(methylsulfanylmethyl)phenyl]urea
CID 111859231
4-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)pentanamide;hydrochloride
CID 120561921

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea (CID 111859220) is 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea is Cc1cc(SC(C)(C)C)ccc1NC(=O)N(C)CC(O)C1CC1.
What is the InChIKey of 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The InChIKey is AEZRQXWOHMDCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-12-10-14(23-18(2,3)4)8-9-15(12)19-17(22)20(5)11-16(21)13-6-7-13/h8-10,13,16,21H,6-7,11H2,1-5H3,(H,19,22).
What are the key properties of 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea has a molecular weight of 336.50 g/mol, XLogP of 4.12, 5 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-cyclopropyl-2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 111859220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).