2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate

C39H30N6S3 — CID 143560806

IUPAC2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(/C(=N/[H])S/C(=N/[H])c2cccc(-c3cccc4ccccc34)n2)s1)c1cccc(C2=CC(C)Cc3ccccc32)n1
InChIInChI=1S/C39H30N6S3/c1-23-21-25-10-3-5-13-27(25)29(22-23)31-16-8-18-33(45-31)37(41)48-39(43)35-20-19-34(46-35)38(42)47-36(40)32-17-7-15-30(44-32)28-14-6-11-24-9-2-4-12-26(24)28/h2-20,22-23,40-43H,21H2,1H3/b40-36+,41-37-,42-38-,43-39+
InChIKeyXYHNJEPSCANLEU-LIWDIXDPSA-N
MW678.91 g/mol
LogP10.15
Rot. Bonds6

About 2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate

2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate (PubChem CID 143560806) has the molecular formula C39H30N6S3 and a molecular weight of 678.91 g/mol. Its IUPAC name is 2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate.

Molecular Properties

Compound Name2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate
PubChem CID143560806
Molecular FormulaC39H30N6S3
Molecular Weight678.91 g/mol
Exact Mass678.17
IUPAC Name2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(/C(=N/[H])S/C(=N/[H])c2cccc(-c3cccc4ccccc34)n2)s1)c1cccc(C2=CC(C)Cc3ccccc32)n1
InChIInChI=1S/C39H30N6S3/c1-23-21-25-10-3-5-13-27(25)29(22-23)31-16-8-18-33(45-31)37(41)48-39(43)35-20-19-34(46-35)38(42)47-36(40)32-17-7-15-30(44-32)28-14-6-11-24-9-2-4-12-26(24)28/h2-20,22-23,40-43H,21H2,1H3/b40-36+,41-37-,42-38-,43-39+
InChIKeyXYHNJEPSCANLEU-LIWDIXDPSA-N
XLogP10.15
TPSA121.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.91
LogP ≤ 510.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate?
The IUPAC name of 2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate (CID 143560806) is 2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate.
What is the SMILES notation for 2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate?
The canonical SMILES for 2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(/C(=N/[H])S/C(=N/[H])c2cccc(-c3cccc4ccccc34)n2)s1)c1cccc(C2=CC(C)Cc3ccccc32)n1.
What is the InChIKey of 2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate?
The InChIKey is XYHNJEPSCANLEU-LIWDIXDPSA-N. The full InChI is InChI=1S/C39H30N6S3/c1-23-21-25-10-3-5-13-27(25)29(22-23)31-16-8-18-33(45-31)37(41)48-39(43)35-20-19-34(46-35)38(42)47-36(40)32-17-7-15-30(44-32)28-14-6-11-24-9-2-4-12-26(24)28/h2-20,22-23,40-43H,21H2,1H3/b40-36+,41-37-,42-38-,43-39+.
What are the key properties of 2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate?
2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate has a molecular weight of 678.91 g/mol, XLogP of 10.15, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate is sourced from PubChem (CID 143560806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).