bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate

C32H20F6N6S3 — CID 143560739

IUPACbis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(/C(=N/[H])S/C(=N/[H])c2cccc(-c3ccccc3C(F)(F)F)n2)s1)c1cccc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C32H20F6N6S3/c33-31(34,35)19-9-3-1-7-17(19)21-11-5-13-23(43-21)27(39)46-29(41)25-15-16-26(45-25)30(42)47-28(40)24-14-6-12-22(44-24)18-8-2-4-10-20(18)32(36,37)38/h1-16,39-42H/b39-27-,40-28+,41-29+,42-30-
InChIKeyAQWXTZPBBTVHMH-WYDZRDAPSA-N
MW698.74 g/mol
LogP10.08
Rot. Bonds6

About bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate

bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate (PubChem CID 143560739) has the molecular formula C32H20F6N6S3 and a molecular weight of 698.74 g/mol. Its IUPAC name is bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate.

Molecular Properties

Compound Namebis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate
PubChem CID143560739
Molecular FormulaC32H20F6N6S3
Molecular Weight698.74 g/mol
Exact Mass698.08
IUPAC Namebis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(/C(=N/[H])S/C(=N/[H])c2cccc(-c3ccccc3C(F)(F)F)n2)s1)c1cccc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C32H20F6N6S3/c33-31(34,35)19-9-3-1-7-17(19)21-11-5-13-23(43-21)27(39)46-29(41)25-15-16-26(45-25)30(42)47-28(40)24-14-6-12-22(44-24)18-8-2-4-10-20(18)32(36,37)38/h1-16,39-42H/b39-27-,40-28+,41-29+,42-30-
InChIKeyAQWXTZPBBTVHMH-WYDZRDAPSA-N
XLogP10.08
TPSA121.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.74
LogP ≤ 510.08
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 bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate?
The IUPAC name of bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate (CID 143560739) is bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate.
What is the SMILES notation for bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate?
The canonical SMILES for bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(/C(=N/[H])S/C(=N/[H])c2cccc(-c3ccccc3C(F)(F)F)n2)s1)c1cccc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate?
The InChIKey is AQWXTZPBBTVHMH-WYDZRDAPSA-N. The full InChI is InChI=1S/C32H20F6N6S3/c33-31(34,35)19-9-3-1-7-17(19)21-11-5-13-23(43-21)27(39)46-29(41)25-15-16-26(45-25)30(42)47-28(40)24-14-6-12-22(44-24)18-8-2-4-10-20(18)32(36,37)38/h1-16,39-42H/b39-27-,40-28+,41-29+,42-30-.
What are the key properties of bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate?
bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate has a molecular weight of 698.74 g/mol, XLogP of 10.08, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate is sourced from PubChem (CID 143560739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).