1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea

C13H20N2O3S — CID 111578684

IUPAC1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea
SMILESCC(CO)C(C)NC(=O)Nc1ccc(S(C)=O)cc1
InChIInChI=1S/C13H20N2O3S/c1-9(8-16)10(2)14-13(17)15-11-4-6-12(7-5-11)19(3)18/h4-7,9-10,16H,8H2,1-3H3,(H2,14,15,17)
InChIKeyKEIALDVAMKZDIG-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.56
Rot. Bonds5

About 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea

1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea (PubChem CID 111578684) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea
PubChem CID111578684
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea
SMILESCC(CO)C(C)NC(=O)Nc1ccc(S(C)=O)cc1
InChIInChI=1S/C13H20N2O3S/c1-9(8-16)10(2)14-13(17)15-11-4-6-12(7-5-11)19(3)18/h4-7,9-10,16H,8H2,1-3H3,(H2,14,15,17)
InChIKeyKEIALDVAMKZDIG-UHFFFAOYSA-N
XLogP1.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxypropan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111617573
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea
CID 96562726
1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452793
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea
CID 111453545
1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea
CID 111617527
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea
CID 111452549
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111453091
1-(4-acetylphenyl)-3-(3-methylpentan-2-yl)urea
CID 61466395
1-(2-tert-butylpyrimidin-5-yl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 75373143
1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111476035
tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate
CID 78098329
N-[3-[[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]carbamoylamino]-4-methoxyphenyl]acetamide
CID 95775570

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea?
The IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea (CID 111578684) is 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea?
The canonical SMILES for 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea is CC(CO)C(C)NC(=O)Nc1ccc(S(C)=O)cc1.
What is the InChIKey of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea?
The InChIKey is KEIALDVAMKZDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(8-16)10(2)14-13(17)15-11-4-6-12(7-5-11)19(3)18/h4-7,9-10,16H,8H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea?
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea has a molecular weight of 284.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea is sourced from PubChem (CID 111578684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).