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

C20H23FN4OS2 — CID 33499928

IUPAC[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H23FN4OS2/c1-5-24(6-2)20(27)28-12-18(26)23-19-17(11-22)13(3)14(4)25(19)16-9-7-15(21)8-10-16/h7-10H,5-6,12H2,1-4H3,(H,23,26)
InChIKeyZDNVVKNDZOMEOV-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.40
Rot. Bonds6

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

[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 33499928) has the molecular formula C20H23FN4OS2 and a molecular weight of 418.56 g/mol. Its IUPAC name is [2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID33499928
Molecular FormulaC20H23FN4OS2
Molecular Weight418.56 g/mol
Exact Mass418.13
IUPAC Name[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H23FN4OS2/c1-5-24(6-2)20(27)28-12-18(26)23-19-17(11-22)13(3)14(4)25(19)16-9-7-15(21)8-10-16/h7-10H,5-6,12H2,1-4H3,(H,23,26)
InChIKeyZDNVVKNDZOMEOV-UHFFFAOYSA-N
XLogP4.40
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37195487
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 33495553
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide
CID 46687449
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 33493085
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 33498024
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 38215487
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24584717
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38121495
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 35802212
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 24595643
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33489002
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46679583

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 33499928) is [2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is ZDNVVKNDZOMEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4OS2/c1-5-24(6-2)20(27)28-12-18(26)23-19-17(11-22)13(3)14(4)25(19)16-9-7-15(21)8-10-16/h7-10H,5-6,12H2,1-4H3,(H,23,26).
What are the key properties of [2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 418.56 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 33499928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).