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

C14H22N2O2S — CID 111453829

IUPAC1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea
SMILESCSCC(CCO)NC(=O)NC(C)c1ccccc1
InChIInChI=1S/C14H22N2O2S/c1-11(12-6-4-3-5-7-12)15-14(18)16-13(8-9-17)10-19-2/h3-7,11,13,17H,8-10H2,1-2H3,(H2,15,16,18)
InChIKeyKHSXBPPDYZRBOE-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.16
Rot. Bonds7

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

1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea (PubChem CID 111453829) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea
PubChem CID111453829
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea
SMILESCSCC(CCO)NC(=O)NC(C)c1ccccc1
InChIInChI=1S/C14H22N2O2S/c1-11(12-6-4-3-5-7-12)15-14(18)16-13(8-9-17)10-19-2/h3-7,11,13,17H,8-10H2,1-2H3,(H2,15,16,18)
InChIKeyKHSXBPPDYZRBOE-UHFFFAOYSA-N
XLogP2.16
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 61244988
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(3-propan-2-ylphenyl)urea
CID 111452874
1-(4-hydroxy-2-methylbutyl)-3-(1-phenylethyl)urea
CID 111503751
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea
CID 78834581
(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid
CID 61189105
(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol
CID 14041040
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea
CID 75517861
1-(4-hydroxy-2-methylbutyl)-3-[1-(4-phenylphenyl)ethyl]urea
CID 111503985
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 111455468
(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 104965687
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea?
The IUPAC name of 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea (CID 111453829) is 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea?
The canonical SMILES for 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea is CSCC(CCO)NC(=O)NC(C)c1ccccc1.
What is the InChIKey of 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea?
The InChIKey is KHSXBPPDYZRBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-11(12-6-4-3-5-7-12)15-14(18)16-13(8-9-17)10-19-2/h3-7,11,13,17H,8-10H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea?
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea has a molecular weight of 282.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea is sourced from PubChem (CID 111453829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).