3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea

C15H25N3O2S — CID 99587862

IUPAC3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESCc1c(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)cccc1N(C)C
InChIInChI=1S/C15H25N3O2S/c1-11(10-21(6)20)18(5)15(19)16-13-8-7-9-14(12(13)2)17(3)4/h7-9,11H,10H2,1-6H3,(H,16,19)/t11-,21+/m0/s1
InChIKeyLXPDFLLUGBRCGC-WIUDPPPLSA-N
MW311.45 g/mol
LogP2.29
Rot. Bonds5

About 3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea

3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea (PubChem CID 99587862) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea.

Molecular Properties

Compound Name3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
PubChem CID99587862
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESCc1c(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)cccc1N(C)C
InChIInChI=1S/C15H25N3O2S/c1-11(10-21(6)20)18(5)15(19)16-13-8-7-9-14(12(13)2)17(3)4/h7-9,11H,10H2,1-6H3,(H,16,19)/t11-,21+/m0/s1
InChIKeyLXPDFLLUGBRCGC-WIUDPPPLSA-N
XLogP2.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99697996
3-(2-benzylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99697990
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-(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
1-methyl-1-(1-methylsulfinylpropan-2-yl)-3-(3-phenyl-1,2-thiazol-5-yl)urea
CID 91649335
3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99699658
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-bromophenyl)-2-[methyl-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]acetamide
CID 97352788
2-[(2-ethylphenyl)carbamoyl-methylamino]propanoic acid
CID 55096880

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The IUPAC name of 3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea (CID 99587862) is 3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea.
What is the SMILES notation for 3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The canonical SMILES for 3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea is Cc1c(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)cccc1N(C)C.
What is the InChIKey of 3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The InChIKey is LXPDFLLUGBRCGC-WIUDPPPLSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-11(10-21(6)20)18(5)15(19)16-13-8-7-9-14(12(13)2)17(3)4/h7-9,11H,10H2,1-6H3,(H,16,19)/t11-,21+/m0/s1.
What are the key properties of 3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea has a molecular weight of 311.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea is sourced from PubChem (CID 99587862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).