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

C13H20N2O2S — CID 113240160

IUPAC1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea
SMILESCSC(CO)C(C)NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C13H20N2O2S/c1-9-5-4-6-11(7-9)15-13(17)14-10(2)12(8-16)18-3/h4-7,10,12,16H,8H2,1-3H3,(H2,14,15,17)
InChIKeyQONVJQCXRYQTAO-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.23
Rot. Bonds5

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

1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea (PubChem CID 113240160) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea
PubChem CID113240160
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea
SMILESCSC(CO)C(C)NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C13H20N2O2S/c1-9-5-4-6-11(7-9)15-13(17)14-10(2)12(8-16)18-3/h4-7,10,12,16H,8H2,1-3H3,(H2,14,15,17)
InChIKeyQONVJQCXRYQTAO-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-(3-methylphenyl)acetamide
CID 106160802
1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442947
1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442910
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(phenylcarbamoylamino)acetamide
CID 103867138
N-(3-chlorophenyl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]acetamide
CID 106160874
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid
CID 106155702
1-[1-(3-chlorophenyl)ethyl]-3-(3-methylphenyl)urea
CID 47103423
1-(3-methylphenyl)-3-[(2R)-4-phenylbutan-2-yl]urea
CID 2554170
1-(4-hydroxy-1-phenylbutyl)-3-(3-methylphenyl)urea
CID 111450235
2-[(4-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylphenyl)acetamide
CID 104696391
1-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-(3-methylphenyl)urea
CID 27474756

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea (CID 113240160) is 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea is CSC(CO)C(C)NC(=O)Nc1cccc(C)c1.
What is the InChIKey of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea?
The InChIKey is QONVJQCXRYQTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-5-4-6-11(7-9)15-13(17)14-10(2)12(8-16)18-3/h4-7,10,12,16H,8H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea?
1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea has a molecular weight of 268.38 g/mol, XLogP of 2.23, 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-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 113240160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).