2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione

C23H26FN3S2 — CID 87623342

IUPAC2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione
SMILESCc1cc2c(cc1C)C(CC(=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)21(19)14-22(28)26-10-8-25(3)9-11-26/h4-7,12-13,21H,8-11,14H2,1-3H3
InChIKeyAKRLOEZAVGQFTA-UHFFFAOYSA-N
MW427.61 g/mol
LogP4.64
Rot. Bonds3

About 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione

2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione (PubChem CID 87623342) has the molecular formula C23H26FN3S2 and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione
PubChem CID87623342
Molecular FormulaC23H26FN3S2
Molecular Weight427.61 g/mol
Exact Mass427.16
IUPAC Name2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione
SMILESCc1cc2c(cc1C)C(CC(=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)21(19)14-22(28)26-10-8-25(3)9-11-26/h4-7,12-13,21H,8-11,14H2,1-3H3
InChIKeyAKRLOEZAVGQFTA-UHFFFAOYSA-N
XLogP4.64
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-Tert-butylphenyl)(4-phenylpiperazin-1-yl)methanethione
CID 755396
5,6-Dimethyl-2-phenylisoindoline
CID 2823735
1-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 137639788
N-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]-N,1-dimethylpiperidin-4-amine
CID 137659477
(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidin-3-amine
CID 137661084
8-Fluoro-2-methyl-5-((E)-styryl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 46224918
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione?
The IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione (CID 87623342) is 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione.
What is the SMILES notation for 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione?
The canonical SMILES for 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione is Cc1cc2c(cc1C)C(CC(=S)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S.
What is the InChIKey of 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione?
The InChIKey is AKRLOEZAVGQFTA-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)21(19)14-22(28)26-10-8-25(3)9-11-26/h4-7,12-13,21H,8-11,14H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione?
2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione has a molecular weight of 427.61 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione is sourced from PubChem (CID 87623342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).