[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate

C19H24N2OS2 — CID 2133019

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)c1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C19H24N2OS2/c1-5-20(6-2)19(23)24-13-18(22)17-12-14(3)21(15(17)4)16-10-8-7-9-11-16/h7-12H,5-6,13H2,1-4H3
InChIKeyRKPMIJADWOWYBV-UHFFFAOYSA-N
MW360.55 g/mol
LogP4.64
Rot. Bonds6

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 2133019) has the molecular formula C19H24N2OS2 and a molecular weight of 360.55 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID2133019
Molecular FormulaC19H24N2OS2
Molecular Weight360.55 g/mol
Exact Mass360.13
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)c1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C19H24N2OS2/c1-5-20(6-2)19(23)24-13-18(22)17-12-14(3)21(15(17)4)16-10-8-7-9-11-16/h7-12H,5-6,13H2,1-4H3
InChIKeyRKPMIJADWOWYBV-UHFFFAOYSA-N
XLogP4.64
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate (CID 2133019) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)c1cc(C)n(-c2ccccc2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is RKPMIJADWOWYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS2/c1-5-20(6-2)19(23)24-13-18(22)17-12-14(3)21(15(17)4)16-10-8-7-9-11-16/h7-12H,5-6,13H2,1-4H3.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 360.55 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 2133019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).