1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea

C13H19BrN2O2S — CID 111442947

IUPAC1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
SMILESCSC(CO)C(C)NC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-8-4-5-11(10(14)6-8)16-13(18)15-9(2)12(7-17)19-3/h4-6,9,12,17H,7H2,1-3H3,(H2,15,16,18)
InChIKeyRLGUSNVQLRKIHO-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.99
Rot. Bonds5

About 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea

1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea (PubChem CID 111442947) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
PubChem CID111442947
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
SMILESCSC(CO)C(C)NC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-8-4-5-11(10(14)6-8)16-13(18)15-9(2)12(7-17)19-3/h4-6,9,12,17H,7H2,1-3H3,(H2,15,16,18)
InChIKeyRLGUSNVQLRKIHO-UHFFFAOYSA-N
XLogP2.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea
CID 113240160
1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea
CID 51928198
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111443278
N-(2-bromo-4-methylphenyl)-N'-(1-hydroxypropan-2-yl)oxamide
CID 47228982
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 51928325
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea
CID 96508128
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
CID 47195644
1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442910
1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea (CID 111442947) is 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea is CSC(CO)C(C)NC(=O)Nc1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The InChIKey is RLGUSNVQLRKIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-8-4-5-11(10(14)6-8)16-13(18)15-9(2)12(7-17)19-3/h4-6,9,12,17H,7H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea has a molecular weight of 347.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea is sourced from PubChem (CID 111442947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).