3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea

C18H30N2O2S — CID 111754817

IUPAC3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)N(CC(C)O)C(C)C
InChIInChI=1S/C18H30N2O2S/c1-12(2)20(11-14(4)21)17(22)19-16-9-8-15(10-13(16)3)23-18(5,6)7/h8-10,12,14,21H,11H2,1-7H3,(H,19,22)
InChIKeyGHLIXZKFDZBAEX-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.51
Rot. Bonds5

About 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea

3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea (PubChem CID 111754817) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
PubChem CID111754817
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Name3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)N(CC(C)O)C(C)C
InChIInChI=1S/C18H30N2O2S/c1-12(2)20(11-14(4)21)17(22)19-16-9-8-15(10-13(16)3)23-18(5,6)7/h8-10,12,14,21H,11H2,1-7H3,(H,19,22)
InChIKeyGHLIXZKFDZBAEX-UHFFFAOYSA-N
XLogP4.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.51
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-hydroxyethyl)-1-methylurea
CID 111431587
3-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)butanamide
CID 119765612
2-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)pentanamide
CID 119313181
4-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)pentanamide;hydrochloride
CID 120561921
1-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 111976910
3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea
CID 71846065
1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea
CID 111754156
N-[4-(1,1-difluoroethylsulfanyl)-2-methylphenyl]acetamide
CID 170047939
(2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116986
1-(2-hydroxypropyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-propan-2-ylurea
CID 111969776
3-(4-fluorophenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111112642

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea?
The IUPAC name of 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea (CID 111754817) is 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea?
The canonical SMILES for 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea is Cc1cc(SC(C)(C)C)ccc1NC(=O)N(CC(C)O)C(C)C.
What is the InChIKey of 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea?
The InChIKey is GHLIXZKFDZBAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-12(2)20(11-14(4)21)17(22)19-16-9-8-15(10-13(16)3)23-18(5,6)7/h8-10,12,14,21H,11H2,1-7H3,(H,19,22).
What are the key properties of 3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea?
3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea has a molecular weight of 338.52 g/mol, XLogP of 4.51, 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-hydroxypropyl)-1-propan-2-ylurea is sourced from PubChem (CID 111754817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).