methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)

C14H11NO2STa — CID 58019231

IUPACmethanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)
SMILES[CH2-]N1C(=O)c2cccc3cccc(c23)C1=O.[CH2-]S.[Ta+2]
InChIInChI=1S/C13H8NO2.CH3S.Ta/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-2;/h2-7H,1H2;2H,1H2;/q2*-1;+2
InChIKeyJRWCNCHNTPEQEF-UHFFFAOYSA-N
MW438.26 g/mol
LogP2.93
Rot. Bonds

About methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)

methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+) (PubChem CID 58019231) has the molecular formula C14H11NO2STa and a molecular weight of 438.26 g/mol. Its IUPAC name is methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+).

Molecular Properties

Compound Namemethanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)
PubChem CID58019231
Molecular FormulaC14H11NO2STa
Molecular Weight438.26 g/mol
Exact Mass438.00
IUPAC Namemethanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)
SMILES[CH2-]N1C(=O)c2cccc3cccc(c23)C1=O.[CH2-]S.[Ta+2]
InChIInChI=1S/C13H8NO2.CH3S.Ta/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-2;/h2-7H,1H2;2H,1H2;/q2*-1;+2
InChIKeyJRWCNCHNTPEQEF-UHFFFAOYSA-N
XLogP2.93
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+) with MolForge

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Related Compounds

methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;terbium
CID 58019216
2-methanidyl-3-methanidyliminobenzo[de]isoquinolin-1-one;tungsten(2+)
CID 58701287
gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 174736073
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione
CID 102336570
2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 132965970
2-piperidin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 61348625
2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 102145089
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione
CID 104744030
2-propoxybenzo[de]isoquinoline-1,3-dione
CID 20686261
2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione
CID 22909408

Frequently Asked Questions

What is the IUPAC name of methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)?
The IUPAC name of methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+) (CID 58019231) is methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+).
What is the SMILES notation for methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)?
The canonical SMILES for methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+) is [CH2-]N1C(=O)c2cccc3cccc(c23)C1=O.[CH2-]S.[Ta+2].
What is the InChIKey of methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)?
The InChIKey is JRWCNCHNTPEQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NO2.CH3S.Ta/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-2;/h2-7H,1H2;2H,1H2;/q2*-1;+2.
What are the key properties of methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)?
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+) has a molecular weight of 438.26 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+) is sourced from PubChem (CID 58019231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).