[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate

C19H23FN2OS2 — CID 2308010

IUPAC[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C19H23FN2OS2/c1-5-21(6-2)19(24)25-12-18(23)17-11-13(3)22(14(17)4)16-9-7-15(20)8-10-16/h7-11H,5-6,12H2,1-4H3
InChIKeyOLNHNLQFLATNDR-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.78
Rot. Bonds6

About [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 2308010) has the molecular formula C19H23FN2OS2 and a molecular weight of 378.54 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID2308010
Molecular FormulaC19H23FN2OS2
Molecular Weight378.54 g/mol
Exact Mass378.12
IUPAC Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C19H23FN2OS2/c1-5-21(6-2)19(24)25-12-18(23)17-11-13(3)22(14(17)4)16-9-7-15(20)8-10-16/h7-11H,5-6,12H2,1-4H3
InChIKeyOLNHNLQFLATNDR-UHFFFAOYSA-N
XLogP4.78
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.78
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-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 2308010) is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is OLNHNLQFLATNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2OS2/c1-5-21(6-2)19(24)25-12-18(23)17-11-13(3)22(14(17)4)16-9-7-15(20)8-10-16/h7-11H,5-6,12H2,1-4H3.
What are the key properties of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 378.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 2308010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).