2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione

C23H24FN3S2 — CID 87623672

IUPAC2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione
SMILESCc1cc2c(cc1C)C(C=C=S)(N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S
InChIInChI=1S/C23H24FN3S2/c1-16-14-20-21(15-17(16)2)23(8-13-28,26-11-9-25(3)10-12-26)27(22(20)29)19-6-4-18(24)5-7-19/h4-8,14-15H,9-12H2,1-3H3
InChIKeyRNIQCECALQBLFY-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.19
Rot. Bonds3

About 2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione

2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione (PubChem CID 87623672) has the molecular formula C23H24FN3S2 and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione
PubChem CID87623672
Molecular FormulaC23H24FN3S2
Molecular Weight425.60 g/mol
Exact Mass425.14
IUPAC Name2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione
SMILESCc1cc2c(cc1C)C(C=C=S)(N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S
InChIInChI=1S/C23H24FN3S2/c1-16-14-20-21(15-17(16)2)23(8-13-28,26-11-9-25(3)10-12-26)27(22(20)29)19-6-4-18(24)5-7-19/h4-8,14-15H,9-12H2,1-3H3
InChIKeyRNIQCECALQBLFY-UHFFFAOYSA-N
XLogP4.19
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-phenethyl-2H-benzimidazole-2-carbodithioic acid
CID 510037
3-Methyl-1-[(4-phenylpiperidyl)methyl]-3-hydrobenzimidazole-2-thione
CID 808442
Pyrido[4,3-b]indole, 1,2,3,4,4a,9b-hexahydro-5-(2-fluorophenylamino)thiocarbonyl-2,8-dimethyl-
CID 5365226
1-(2,4-Dimethylbenzyl)-4-(4-fluorophenyl)piperazine
CID 763845
1-[(2,5-Dimethylphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 764702
1-(2-Fluorophenyl)-4-[(3-methylphenyl)carbonothioyl]piperazine
CID 970311
1-(4-Fluorophenyl)-4-[(3-methylphenyl)carbonothioyl]piperazine
CID 970700
chloro-[1-methyl-3-[(2,4,6-trimethylphenyl)methyl]-2H-benzimidazol-2-yl]silver
CID 71591381
[1,3-bis[(2,4,6-trimethylphenyl)methyl]-2H-benzimidazol-2-yl]-chloro-silver
CID 71591385
1-(4-Fluorophenyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine
CID 44553059
1-(1-Ethylpiperidin-2-yl)-4-(4-fluorophenyl)-2,3-dihydroindole
CID 54415754
1-[(2-fluoro-4,6-dimethylphenyl)methyl]-2,3-dimethyl-2H-benzimidazole
CID 59757556

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione?
The IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione (CID 87623672) is 2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione.
What is the SMILES notation for 2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione?
The canonical SMILES for 2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione is Cc1cc2c(cc1C)C(C=C=S)(N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S.
What is the InChIKey of 2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione?
The InChIKey is RNIQCECALQBLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3S2/c1-16-14-20-21(15-17(16)2)23(8-13-28,26-11-9-25(3)10-12-26)27(22(20)29)19-6-4-18(24)5-7-19/h4-8,14-15H,9-12H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione?
2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione has a molecular weight of 425.60 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione is sourced from PubChem (CID 87623672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).