1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea

C13H20N2O2S — CID 75517861

IUPAC1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C13H20N2O2S/c1-10(9-18-2)14-13(17)15-12(8-16)11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3,(H2,14,15,17)/t10?,12-/m1/s1
InChIKeyMFFGFGCTAJORJM-TVKKRMFBSA-N
MW268.38 g/mol
LogP1.77
Rot. Bonds6

About 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea

1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea (PubChem CID 75517861) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea
PubChem CID75517861
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C13H20N2O2S/c1-10(9-18-2)14-13(17)15-12(8-16)11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3,(H2,14,15,17)/t10?,12-/m1/s1
InChIKeyMFFGFGCTAJORJM-TVKKRMFBSA-N
XLogP1.77
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-2-hydroxy-1-phenylethyl]-3-propan-2-ylurea
CID 103763270
1-(2-hydroxy-1-phenylethyl)-3-[1-(2-methylphenyl)propan-2-yl]urea
CID 110901372
N-[(1R)-2-hydroxy-1-phenylethyl]-2-methylsulfanylacetamide
CID 103944553
1-[1-(2,3-difluorophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 75517893
1-(1-hydroxypropan-2-yl)-3-(1-methylsulfanylpropan-2-yl)urea
CID 111435312
(2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol
CID 103789127
2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide
CID 114010258
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
1-[2-(dimethylamino)-1-phenylethyl]-3-(5-methylhexan-2-yl)urea
CID 78881535
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111103769
2-amino-N-(2-hydroxy-1-phenylethyl)propanamide
CID 63183565
1-(1-hydroxypropan-2-yl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 110892901

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea (CID 75517861) is 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea.
What is the SMILES notation for 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The canonical SMILES for 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea is CSCC(C)NC(=O)N[C@H](CO)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The InChIKey is MFFGFGCTAJORJM-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10(9-18-2)14-13(17)15-12(8-16)11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3,(H2,14,15,17)/t10?,12-/m1/s1.
What are the key properties of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea?
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea has a molecular weight of 268.38 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea is sourced from PubChem (CID 75517861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).