bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate

C30H22N8S2 — CID 89222002

IUPACbis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccccn2)n1)c1ccc(/C(=N\[H])S/C(=N\[H])c2cccc(-c3ccccn3)n2)cc1
InChIInChI=1S/C30H22N8S2/c31-27(39-29(33)25-11-5-9-23(37-25)21-7-1-3-17-35-21)19-13-15-20(16-14-19)28(32)40-30(34)26-12-6-10-24(38-26)22-8-2-4-18-36-22/h1-18,31-34H/b31-27-,32-28+,33-29+,34-30-
InChIKeySFQDTWRCKYIKML-SURSKDNRSA-N
MW558.70 g/mol
LogP6.77
Rot. Bonds6

About bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate

bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate (PubChem CID 89222002) has the molecular formula C30H22N8S2 and a molecular weight of 558.70 g/mol. Its IUPAC name is bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate.

Molecular Properties

Compound Namebis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate
PubChem CID89222002
Molecular FormulaC30H22N8S2
Molecular Weight558.70 g/mol
Exact Mass558.14
IUPAC Namebis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccccn2)n1)c1ccc(/C(=N\[H])S/C(=N\[H])c2cccc(-c3ccccn3)n2)cc1
InChIInChI=1S/C30H22N8S2/c31-27(39-29(33)25-11-5-9-23(37-25)21-7-1-3-17-35-21)19-13-15-20(16-14-19)28(32)40-30(34)26-12-6-10-24(38-26)22-8-2-4-18-36-22/h1-18,31-34H/b31-27-,32-28+,33-29+,34-30-
InChIKeySFQDTWRCKYIKML-SURSKDNRSA-N
XLogP6.77
TPSA146.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate
CID 143560751
[[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium
CID 143560757
bis[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] benzene-1,3-dicarboximidothioate
CID 143560686
6-pyridin-2-ylpyridine-2-carboxamide
CID 12055775
6-pyridin-2-ylpyridine-2-carbothioamide
CID 3034633
cadmium(2+);6-pyridin-2-ylpyridine-2-carbothioamide
CID 20842770
bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate
CID 143560739
6-N'-[(Z)-[amino-[6-[(Z)-N'-[(Z)-[amino-[6-[(Z)-N'-[(Z)-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]amino]carbamimidoyl]-2-pyridinyl]methylidene]amino]carbamimidoyl]-2-pyridinyl]methylidene]amino]-2-N'-[(Z)-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]amino]pyridine-2,6-dicarboximidamide
CID 139045239
(NZ)-N-[(4-methylphenyl)-(6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine
CID 137283196
bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate
CID 143560783
2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-[2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]pyridine
CID 15448140
2,4,6-tripyridin-2-ylpyrimidine
CID 70005539

Frequently Asked Questions

What is the IUPAC name of bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate?
The IUPAC name of bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate (CID 89222002) is bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate.
What is the SMILES notation for bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate?
The canonical SMILES for bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate is [H]/N=C(\S/C(=N/[H])c1cccc(-c2ccccn2)n1)c1ccc(/C(=N\[H])S/C(=N\[H])c2cccc(-c3ccccn3)n2)cc1.
What is the InChIKey of bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate?
The InChIKey is SFQDTWRCKYIKML-SURSKDNRSA-N. The full InChI is InChI=1S/C30H22N8S2/c31-27(39-29(33)25-11-5-9-23(37-25)21-7-1-3-17-35-21)19-13-15-20(16-14-19)28(32)40-30(34)26-12-6-10-24(38-26)22-8-2-4-18-36-22/h1-18,31-34H/b31-27-,32-28+,33-29+,34-30-.
What are the key properties of bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate?
bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate has a molecular weight of 558.70 g/mol, XLogP of 6.77, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate is sourced from PubChem (CID 89222002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).