3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea

C16H26N2O2S — CID 99697996

IUPAC3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
SMILESCCc1cccc(CC)c1NC(=O)N(C)[C@@H](C)C[S@](C)=O
InChIInChI=1S/C16H26N2O2S/c1-6-13-9-8-10-14(7-2)15(13)17-16(19)18(4)12(3)11-21(5)20/h8-10,12H,6-7,11H2,1-5H3,(H,17,19)/t12-,21-/m0/s1
InChIKeyIANCKRREXOMWSB-QKVFXAPYSA-N
MW310.46 g/mol
LogP3.04
Rot. Bonds6

About 3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea

3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea (PubChem CID 99697996) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea.

Molecular Properties

Compound Name3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
PubChem CID99697996
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
SMILESCCc1cccc(CC)c1NC(=O)N(C)[C@@H](C)C[S@](C)=O
InChIInChI=1S/C16H26N2O2S/c1-6-13-9-8-10-14(7-2)15(13)17-16(19)18(4)12(3)11-21(5)20/h8-10,12H,6-7,11H2,1-5H3,(H,17,19)/t12-,21-/m0/s1
InChIKeyIANCKRREXOMWSB-QKVFXAPYSA-N
XLogP3.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-benzylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99697990
3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99587862
3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea
CID 102561817
3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99581371
3-(2,6-dipropylphenyl)-1-methyl-1-(1-phenylethyl)urea
CID 142476552
3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99715554
3-(9H-fluoren-2-yl)-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea
CID 91649259
2-[(2,6-diethylphenyl)carbamoyl-methylamino]acetic acid
CID 43318386
1-methyl-1-(1-methylsulfinylpropan-2-yl)-3-(3-phenyl-1,2-thiazol-5-yl)urea
CID 91649335
3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99716494
2-(3-hydroxy-4-methylphenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)acetamide
CID 154752939
N-(2,6-diethylphenyl)-2-[[(1S)-1-(3-hydroxyphenyl)ethyl]-methylamino]acetamide
CID 95303333

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
The IUPAC name of 3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea (CID 99697996) is 3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea.
What is the SMILES notation for 3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
The canonical SMILES for 3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea is CCc1cccc(CC)c1NC(=O)N(C)[C@@H](C)C[S@](C)=O.
What is the InChIKey of 3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
The InChIKey is IANCKRREXOMWSB-QKVFXAPYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-6-13-9-8-10-14(7-2)15(13)17-16(19)18(4)12(3)11-21(5)20/h8-10,12H,6-7,11H2,1-5H3,(H,17,19)/t12-,21-/m0/s1.
What are the key properties of 3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea has a molecular weight of 310.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea is sourced from PubChem (CID 99697996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).