2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C14H24N2OS — CID 112697788

IUPAC2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCSCC(C)N(C)CC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C14H24N2OS/c1-10-7-13(12(3)16(10)5)14(17)8-15(4)11(2)9-18-6/h7,11H,8-9H2,1-6H3
InChIKeyNLRNGKCSWURGQP-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.51
Rot. Bonds6

About 2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 112697788) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID112697788
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCSCC(C)N(C)CC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C14H24N2OS/c1-10-7-13(12(3)16(10)5)14(17)8-15(4)11(2)9-18-6/h7,11H,8-9H2,1-6H3
InChIKeyNLRNGKCSWURGQP-UHFFFAOYSA-N
XLogP2.51
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-Dimethyl-1-propyl-1H-pyrrole-3-carbaldehyde
CID 2400455
Laccase
CID 3153309
3-(2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl)-3-oxopropanenitrile
CID 2115079
1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 693331
1-Cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 880072
1-Isopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2466723
1,2,5-Trimethyl-1H-pyrrole-3-carbaldehyde
CID 226225
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2507482
5-(Aziridin-1-yl)-1,2-dimethylindole-4,7-dione
CID 10082024
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135512428
1-Butan-2-yl-2,5-dimethylpyrrole-3-carboxamide
CID 3928083
2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-2-oxoethyl diethylcarbamodithioate
CID 2133019

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 112697788) is 2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is CSCC(C)N(C)CC(=O)c1cc(C)n(C)c1C.
What is the InChIKey of 2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is NLRNGKCSWURGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-10-7-13(12(3)16(10)5)14(17)8-15(4)11(2)9-18-6/h7,11H,8-9H2,1-6H3.
What are the key properties of 2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 268.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 112697788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).