1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea

C14H22N2O3S — CID 99777248

IUPAC1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
SMILESC[S@@](=O)c1cccc(NC(=O)N[C@H](CO)C(C)(C)C)c1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)12(9-17)16-13(18)15-10-6-5-7-11(8-10)20(4)19/h5-8,12,17H,9H2,1-4H3,(H2,15,16,18)/t12-,20-/m1/s1
InChIKeyKNUIIEQOUGOMOB-MPBGBICISA-N
MW298.41 g/mol
LogP1.95
Rot. Bonds4

About 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea

1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea (PubChem CID 99777248) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
PubChem CID99777248
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
SMILESC[S@@](=O)c1cccc(NC(=O)N[C@H](CO)C(C)(C)C)c1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)12(9-17)16-13(18)15-10-6-5-7-11(8-10)20(4)19/h5-8,12,17H,9H2,1-4H3,(H2,15,16,18)/t12-,20-/m1/s1
InChIKeyKNUIIEQOUGOMOB-MPBGBICISA-N
XLogP1.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea
CID 96504157
1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)urea
CID 111426589
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride
CID 119743912
2-(3-methylsulfinylanilino)-2-oxoacetic acid
CID 21442505
2-amino-N-(3-methylsulfinylphenyl)propanamide;hydrochloride
CID 119300630
1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea
CID 65312663
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea
CID 71982809
1-(1-hydroxypropan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111617573
(3R)-3-(4-chlorophenyl)-3-hydroxy-N-[3-[(R)-methylsulfinyl]phenyl]propanamide
CID 97057298
N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide
CID 95773556
1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
CID 99108067
1-(3-acetylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 47032107

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea?
The IUPAC name of 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea (CID 99777248) is 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea is C[S@@](=O)c1cccc(NC(=O)N[C@H](CO)C(C)(C)C)c1.
What is the InChIKey of 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea?
The InChIKey is KNUIIEQOUGOMOB-MPBGBICISA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-14(2,3)12(9-17)16-13(18)15-10-6-5-7-11(8-10)20(4)19/h5-8,12,17H,9H2,1-4H3,(H2,15,16,18)/t12-,20-/m1/s1.
What are the key properties of 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea?
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea has a molecular weight of 298.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea is sourced from PubChem (CID 99777248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).