2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione

C27H37FN2S2 — CID 155742587

IUPAC2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione
SMILESCC.CC.CC.Cc1ccc2c(=S)n(C)ccc2c1.Cn1cc(F)c2ccccc2c1=S
InChIInChI=1S/C11H11NS.C10H8FNS.3C2H6/c1-8-3-4-10-9(7-8)5-6-12(2)11(10)13;1-12-6-9(11)7-4-2-3-5-8(7)10(12)13;3*1-2/h3-7H,1-2H3;2-6H,1H3;3*1-2H3
InChIKeyLMHRHIJSFMBGGI-UHFFFAOYSA-N
MW472.74 g/mol
LogP9.34
Rot. Bonds

About 2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione

2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione (PubChem CID 155742587) has the molecular formula C27H37FN2S2 and a molecular weight of 472.74 g/mol. Its IUPAC name is 2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione.

Molecular Properties

Compound Name2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione
PubChem CID155742587
Molecular FormulaC27H37FN2S2
Molecular Weight472.74 g/mol
Exact Mass472.24
IUPAC Name2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione
SMILESCC.CC.CC.Cc1ccc2c(=S)n(C)ccc2c1.Cn1cc(F)c2ccccc2c1=S
InChIInChI=1S/C11H11NS.C10H8FNS.3C2H6/c1-8-3-4-10-9(7-8)5-6-12(2)11(10)13;1-12-6-9(11)7-4-2-3-5-8(7)10(12)13;3*1-2/h3-7H,1-2H3;2-6H,1H3;3*1-2H3
InChIKeyLMHRHIJSFMBGGI-UHFFFAOYSA-N
XLogP9.34
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.74
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione?
The IUPAC name of 2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione (CID 155742587) is 2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione.
What is the SMILES notation for 2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione?
The canonical SMILES for 2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione is CC.CC.CC.Cc1ccc2c(=S)n(C)ccc2c1.Cn1cc(F)c2ccccc2c1=S.
What is the InChIKey of 2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione?
The InChIKey is LMHRHIJSFMBGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS.C10H8FNS.3C2H6/c1-8-3-4-10-9(7-8)5-6-12(2)11(10)13;1-12-6-9(11)7-4-2-3-5-8(7)10(12)13;3*1-2/h3-7H,1-2H3;2-6H,1H3;3*1-2H3.
What are the key properties of 2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione?
2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione has a molecular weight of 472.74 g/mol, XLogP of 9.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylisoquinoline-1-thione;ethane;4-fluoro-2-methylisoquinoline-1-thione is sourced from PubChem (CID 155742587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).