[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate

C15H20N2O2S2 — CID 4855810

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSC(=S)N2CCCC2)c1C
InChIInChI=1S/C15H20N2O2S2/c1-9-13(11(3)18)10(2)16-14(9)12(19)8-21-15(20)17-6-4-5-7-17/h16H,4-8H2,1-3H3
InChIKeyXEDLXHSSIJTNTP-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.13
Rot. Bonds4

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 4855810) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID4855810
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSC(=S)N2CCCC2)c1C
InChIInChI=1S/C15H20N2O2S2/c1-9-13(11(3)18)10(2)16-14(9)12(19)8-21-15(20)17-6-4-5-7-17/h16H,4-8H2,1-3H3
InChIKeyXEDLXHSSIJTNTP-UHFFFAOYSA-N
XLogP3.13
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dimethyl-5-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7583975
ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7605523
methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 8660679
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium
CID 2108111
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 9006630
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 110877779
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-piperidin-1-ylpropan-1-one
CID 17398141
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579318
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16515179
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4239577
1-[5-(2-ethylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 47101065
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2663016

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 4855810) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate is CC(=O)c1c(C)[nH]c(C(=O)CSC(=S)N2CCCC2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is XEDLXHSSIJTNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-9-13(11(3)18)10(2)16-14(9)12(19)8-21-15(20)17-6-4-5-7-17/h16H,4-8H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 324.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 4855810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).