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

C23H26FN3OS2 — CID 23084576

IUPACS-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate
SMILESCc1cc2c(cc1C)C(CC(=O)SN1CCN(C)CC1)N(c1ccc(F)cc1)C2=S
InChIInChI=1S/C23H26FN3OS2/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)30-26-10-8-25(3)9-11-26/h4-7,12-13,21H,8-11,14H2,1-3H3
InChIKeyRLXWQGAWEMTGCS-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.49
Rot. Bonds4

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

S-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate (PubChem CID 23084576) has the molecular formula C23H26FN3OS2 and a molecular weight of 443.61 g/mol. Its IUPAC name is S-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate.

Molecular Properties

Compound NameS-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate
PubChem CID23084576
Molecular FormulaC23H26FN3OS2
Molecular Weight443.61 g/mol
Exact Mass443.15
IUPAC NameS-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate
SMILESCc1cc2c(cc1C)C(CC(=O)SN1CCN(C)CC1)N(c1ccc(F)cc1)C2=S
InChIInChI=1S/C23H26FN3OS2/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)30-26-10-8-25(3)9-11-26/h4-7,12-13,21H,8-11,14H2,1-3H3
InChIKeyRLXWQGAWEMTGCS-UHFFFAOYSA-N
XLogP4.49
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dimethyl-2-(3-fluorophenyl)-3-(4-methyl-1-piperazinyl)carbonylmethyl isoindolin-1-one
CID 9843639
2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 10386021
2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23084559
1-(1,3-Dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 59799356
1-[5-[(Dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 59799363
2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 68918104
2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 68918108
2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3H-isoindol-1-one
CID 68921704
2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 68921705
2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione
CID 87623342
2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial
CID 87623669
2-(4-Fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione
CID 87623672

Frequently Asked Questions

What is the IUPAC name of S-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate?
The IUPAC name of S-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate (CID 23084576) is S-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate.
What is the SMILES notation for S-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate?
The canonical SMILES for S-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate is Cc1cc2c(cc1C)C(CC(=O)SN1CCN(C)CC1)N(c1ccc(F)cc1)C2=S.
What is the InChIKey of S-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate?
The InChIKey is RLXWQGAWEMTGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3OS2/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)30-26-10-8-25(3)9-11-26/h4-7,12-13,21H,8-11,14H2,1-3H3.
What are the key properties of S-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate?
S-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate has a molecular weight of 443.61 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate is sourced from PubChem (CID 23084576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).