2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial

C23H26FN3S2 — CID 87623669

IUPAC2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial
SMILESCc1cc2c(cc1C)C(C(C=S)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S
InChIInChI=1S/C23H26FN3S2/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)22(19)21(14-28)26-10-8-25(3)9-11-26/h4-7,12-14,21-22H,8-11H2,1-3H3
InChIKeyPCAIXFFZOJPSOX-UHFFFAOYSA-N
MW427.61 g/mol
LogP4.30
Rot. Bonds4

About 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial

2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial (PubChem CID 87623669) has the molecular formula C23H26FN3S2 and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial
PubChem CID87623669
Molecular FormulaC23H26FN3S2
Molecular Weight427.61 g/mol
Exact Mass427.16
IUPAC Name2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial
SMILESCc1cc2c(cc1C)C(C(C=S)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S
InChIInChI=1S/C23H26FN3S2/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)22(19)21(14-28)26-10-8-25(3)9-11-26/h4-7,12-14,21-22H,8-11H2,1-3H3
InChIKeyPCAIXFFZOJPSOX-UHFFFAOYSA-N
XLogP4.30
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5,6-Dimethyl-2-phenylisoindoline
CID 2823735
Piperazine, 1-(2-(2,3-dihydro-1H-inden-5-yl)ethyl)-4-(4-fluorophenyl)-
CID 3038682
1-[(2,5-Dimethylphenyl)methyl]-4-phenylpiperazine
CID 764783
1-[(2,4-Dimethylphenyl)methyl]-4-phenylpiperazine
CID 792466
1-(2,4-Dimethylbenzyl)-4-(4-fluorophenyl)piperazine
CID 763845
1-[(2,5-Dimethylphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 764702
1-(4-Fluorophenyl)-4-[(4-methylphenyl)carbonothioyl]piperazine
CID 963059
1-(2-Fluorophenyl)-4-[(3-methylphenyl)carbonothioyl]piperazine
CID 970311
1-(4-Fluorophenyl)-4-[(3-methylphenyl)carbonothioyl]piperazine
CID 970700
2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23084559
1-(4-Fluorophenyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine
CID 44553059
1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-(4-fluoro-3-methylphenyl)piperazine
CID 60037917

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial?
The IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial (CID 87623669) is 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial is Cc1cc2c(cc1C)C(C(C=S)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial?
The InChIKey is PCAIXFFZOJPSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3S2/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)22(19)21(14-28)26-10-8-25(3)9-11-26/h4-7,12-14,21-22H,8-11H2,1-3H3.
What are the key properties of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial?
2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial has a molecular weight of 427.61 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial is sourced from PubChem (CID 87623669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).