3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea

C16H27N3O2S — CID 102561817

IUPAC3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea
SMILESCc1cc(N(C)C)cc(C)c1NC(=O)N(C)C(C)CS(C)=O
InChIInChI=1S/C16H27N3O2S/c1-11-8-14(18(4)5)9-12(2)15(11)17-16(20)19(6)13(3)10-22(7)21/h8-9,13H,10H2,1-7H3,(H,17,20)
InChIKeyJGGQBZUDXVEMAR-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.60
Rot. Bonds5

About 3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea

3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea (PubChem CID 102561817) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea.

Molecular Properties

Compound Name3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea
PubChem CID102561817
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea
SMILESCc1cc(N(C)C)cc(C)c1NC(=O)N(C)C(C)CS(C)=O
InChIInChI=1S/C16H27N3O2S/c1-11-8-14(18(4)5)9-12(2)15(11)17-16(20)19(6)13(3)10-22(7)21/h8-9,13H,10H2,1-7H3,(H,17,20)
InChIKeyJGGQBZUDXVEMAR-UHFFFAOYSA-N
XLogP2.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.60
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-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99587862
3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99715554
3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99581371
3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99716494
3-(2-benzylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99697990
2-(3-hydroxy-4-methylphenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)acetamide
CID 154752939
3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid
CID 122066019
3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99699658
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
N-(2,4-dimethylphenyl)-2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetamide
CID 75521175

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea?
The IUPAC name of 3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea (CID 102561817) is 3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea.
What is the SMILES notation for 3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea?
The canonical SMILES for 3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea is Cc1cc(N(C)C)cc(C)c1NC(=O)N(C)C(C)CS(C)=O.
What is the InChIKey of 3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea?
The InChIKey is JGGQBZUDXVEMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-11-8-14(18(4)5)9-12(2)15(11)17-16(20)19(6)13(3)10-22(7)21/h8-9,13H,10H2,1-7H3,(H,17,20).
What are the key properties of 3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea?
3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea has a molecular weight of 325.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea is sourced from PubChem (CID 102561817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).