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

C13H20N2O2S — CID 111925837

IUPAC1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea
SMILESCSc1ccccc1NC(=O)NC(C)(C)CCO
InChIInChI=1S/C13H20N2O2S/c1-13(2,8-9-16)15-12(17)14-10-6-4-5-7-11(10)18-3/h4-7,16H,8-9H2,1-3H3,(H2,14,15,17)
InChIKeySPPQATQBAKQIBK-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.69
Rot. Bonds5

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

1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea (PubChem CID 111925837) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea
PubChem CID111925837
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea
SMILESCSc1ccccc1NC(=O)NC(C)(C)CCO
InChIInChI=1S/C13H20N2O2S/c1-13(2,8-9-16)15-12(17)14-10-6-4-5-7-11(10)18-3/h4-7,16H,8-9H2,1-3H3,(H2,14,15,17)
InChIKeySPPQATQBAKQIBK-UHFFFAOYSA-N
XLogP2.69
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754138
1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-piperidin-1-ylphenyl)urea
CID 111754335
1-(3-hydroxypropyl)-3-(2-methylsulfanylphenyl)urea
CID 110890577
(2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 107642413
1-(1-hydroxy-2-methylpropan-2-yl)-3-(2-sulfanylphenyl)urea
CID 108886544
1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea
CID 72892776
1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473399
1-(2-methylsulfanylphenyl)-3-propan-2-ylurea
CID 23548353
1-(2-methylsulfanylphenyl)-3-phenylurea
CID 966909
2-methyl-3-(methylamino)-N-(2-methylsulfanylphenyl)propanamide
CID 79196419
4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079776
1-(3,5-difluorophenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754526

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea?
The IUPAC name of 1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea (CID 111925837) is 1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea is CSc1ccccc1NC(=O)NC(C)(C)CCO.
What is the InChIKey of 1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea?
The InChIKey is SPPQATQBAKQIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(2,8-9-16)15-12(17)14-10-6-4-5-7-11(10)18-3/h4-7,16H,8-9H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea?
1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea has a molecular weight of 268.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea is sourced from PubChem (CID 111925837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).