1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea

C13H19ClN2O2S — CID 111976923

IUPAC1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
SMILESCCSc1ccc(Cl)cc1NC(=O)NC(C)(C)CO
InChIInChI=1S/C13H19ClN2O2S/c1-4-19-11-6-5-9(14)7-10(11)15-12(18)16-13(2,3)8-17/h5-7,17H,4,8H2,1-3H3,(H2,15,16,18)
InChIKeyJQZVNQIWACAFIS-UHFFFAOYSA-N
MW302.83 g/mol
LogP3.34
Rot. Bonds5

About 1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea

1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea (PubChem CID 111976923) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
PubChem CID111976923
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
SMILESCCSc1ccc(Cl)cc1NC(=O)NC(C)(C)CO
InChIInChI=1S/C13H19ClN2O2S/c1-4-19-11-6-5-9(14)7-10(11)15-12(18)16-13(2,3)8-17/h5-7,17H,4,8H2,1-3H3,(H2,15,16,18)
InChIKeyJQZVNQIWACAFIS-UHFFFAOYSA-N
XLogP3.34
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 111925894
1-(1-hydroxy-2-methylpropan-2-yl)-3-(2-sulfanylphenyl)urea
CID 108886544
1-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 111976910
1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea
CID 78786317
1-(5-chloro-2-piperidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111925885
N-(5-chloro-2-ethylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 119776589
N-(5-chloro-2-ethylsulfanylphenyl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119776586
1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea
CID 111453698
3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122079562
3-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701850
2,4-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 821745
N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide
CID 97006273

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The IUPAC name of 1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea (CID 111976923) is 1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea.
What is the SMILES notation for 1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The canonical SMILES for 1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea is CCSc1ccc(Cl)cc1NC(=O)NC(C)(C)CO.
What is the InChIKey of 1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The InChIKey is JQZVNQIWACAFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-4-19-11-6-5-9(14)7-10(11)15-12(18)16-13(2,3)8-17/h5-7,17H,4,8H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea?
1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea has a molecular weight of 302.83 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea is sourced from PubChem (CID 111976923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).