[(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium

C30H21N8S2+ — CID 163640762

IUPAC[(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium
SMILES[H]/N=C(/SC(=[NH2+])c1cncc(-c2ccccn2)c1)c1cccc(-c2nnc(-c3cncc(-c4ccccn4)c3)s2)c1
InChIInChI=1S/C30H20N8S2/c31-27(39-28(32)23-13-21(15-33-17-23)25-8-1-3-10-35-25)19-6-5-7-20(12-19)29-37-38-30(40-29)24-14-22(16-34-18-24)26-9-2-4-11-36-26/h1-18,31-32H/p+1/b31-27+,32-28?
InChIKeyIEBCEHZKQGOPOX-FUQISJQKSA-O
MW557.69 g/mol
LogP5.05
Rot. Bonds6

About [(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium

[(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium (PubChem CID 163640762) has the molecular formula C30H21N8S2+ and a molecular weight of 557.69 g/mol. Its IUPAC name is [(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium.

Molecular Properties

Compound Name[(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium
PubChem CID163640762
Molecular FormulaC30H21N8S2+
Molecular Weight557.69 g/mol
Exact Mass557.13
IUPAC Name[(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium
SMILES[H]/N=C(/SC(=[NH2+])c1cncc(-c2ccccn2)c1)c1cccc(-c2nnc(-c3cncc(-c4ccccn4)c3)s2)c1
InChIInChI=1S/C30H20N8S2/c31-27(39-28(32)23-13-21(15-33-17-23)25-8-1-3-10-35-25)19-6-5-7-20(12-19)29-37-38-30(40-29)24-14-22(16-34-18-24)26-9-2-4-11-36-26/h1-18,31-32H/p+1/b31-27+,32-28?
InChIKeyIEBCEHZKQGOPOX-FUQISJQKSA-O
XLogP5.05
TPSA126.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.05
H-Bond Donors ≤ 52
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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Related Compounds

[[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium
CID 143560757
2,4,6-tris(5-pyridin-2-yl-3-pyridinyl)pyrimidine
CID 58090461
bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate
CID 89222002
6-[3-(5-carbamimidoyl-2-pyridinyl)phenyl]pyridine-3-carboximidamide
CID 71745309
2-[3,5-bis(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine;3-[3,5-bis(5-pyridin-2-yl-3-pyridinyl)phenyl]-5-pyridin-2-ylpyridine;2-[3,5-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]phenyl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine
CID 162168148
3-(4-methylphenyl)-5-pyridin-2-ylpyridine
CID 59510713
2-[3,5-bis[6-(3-pyridin-2-ylphenyl)-2-pyridinyl]phenyl]-6-(3-pyridin-2-ylphenyl)pyridine
CID 102128660
2-[3-[4-[4-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridine
CID 171461302
4-(3-pyridin-2-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)-2-pyridinyl]pyridine
CID 130326858
5-[3-[3-[3-[3-phenyl-5-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyrimidine;5-[3-[3-[3-[3-pyridin-3-yl-5-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 165106761
5-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-3-carboximidamide
CID 73058281
4-(3-pyridin-2-ylphenyl)pyrimidine
CID 172541875

Frequently Asked Questions

What is the IUPAC name of [(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium?
The IUPAC name of [(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium (CID 163640762) is [(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium.
What is the SMILES notation for [(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium?
The canonical SMILES for [(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium is [H]/N=C(/SC(=[NH2+])c1cncc(-c2ccccn2)c1)c1cccc(-c2nnc(-c3cncc(-c4ccccn4)c3)s2)c1.
What is the InChIKey of [(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium?
The InChIKey is IEBCEHZKQGOPOX-FUQISJQKSA-O. The full InChI is InChI=1S/C30H20N8S2/c31-27(39-28(32)23-13-21(15-33-17-23)25-8-1-3-10-35-25)19-6-5-7-20(12-19)29-37-38-30(40-29)24-14-22(16-34-18-24)26-9-2-4-11-36-26/h1-18,31-32H/p+1/b31-27+,32-28?.
What are the key properties of [(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium?
[(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium has a molecular weight of 557.69 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium is sourced from PubChem (CID 163640762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).