1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea

C18H22N2O3S — CID 129359261

IUPAC1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea
SMILESCc1cc(C)cc([C@@H](O)CNC(=O)Nc2ccc([S@@](C)=O)cc2)c1
InChIInChI=1S/C18H22N2O3S/c1-12-8-13(2)10-14(9-12)17(21)11-19-18(22)20-15-4-6-16(7-5-15)24(3)23/h4-10,17,21H,11H2,1-3H3,(H2,19,20,22)/t17-,24+/m0/s1
InChIKeyRKGZVBWMZPYAIH-BXKMTCNYSA-N
MW346.45 g/mol
LogP2.90
Rot. Bonds5

About 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea

1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea (PubChem CID 129359261) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea
PubChem CID129359261
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea
SMILESCc1cc(C)cc([C@@H](O)CNC(=O)Nc2ccc([S@@](C)=O)cc2)c1
InChIInChI=1S/C18H22N2O3S/c1-12-8-13(2)10-14(9-12)17(21)11-19-18(22)20-15-4-6-16(7-5-15)24(3)23/h4-10,17,21H,11H2,1-3H3,(H2,19,20,22)/t17-,24+/m0/s1
InChIKeyRKGZVBWMZPYAIH-BXKMTCNYSA-N
XLogP2.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea
CID 111617527
1-(3,4-dimethylphenyl)-3-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]urea
CID 51944062
1-(4-acetylphenyl)-3-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]urea
CID 38283937
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(4-methylphenyl)urea
CID 111115027
1-(2,3-dihydroxypropyl)-3-(4-methylphenyl)urea
CID 3712236
1-(4-chlorophenyl)-3-(2-hydroxy-2-phenylethyl)urea
CID 15933957
1-(3-ethylphenyl)-3-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]urea
CID 51944765
1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 154756033
1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
CID 75518134
1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
CID 124731247
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111578684
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylphenyl)urea
CID 51939745

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea?
The IUPAC name of 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea (CID 129359261) is 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea.
What is the SMILES notation for 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea?
The canonical SMILES for 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea is Cc1cc(C)cc([C@@H](O)CNC(=O)Nc2ccc([S@@](C)=O)cc2)c1.
What is the InChIKey of 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea?
The InChIKey is RKGZVBWMZPYAIH-BXKMTCNYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-8-13(2)10-14(9-12)17(21)11-19-18(22)20-15-4-6-16(7-5-15)24(3)23/h4-10,17,21H,11H2,1-3H3,(H2,19,20,22)/t17-,24+/m0/s1.
What are the key properties of 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea?
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea has a molecular weight of 346.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea is sourced from PubChem (CID 129359261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).