2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

C20H18IN3S3 — CID 122624319

IUPAC2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESCCCCSCSc1nc(-c2nccs2)cc(-c2ccc(I)cc2)c1C#N
InChIInChI=1S/C20H18IN3S3/c1-2-3-9-25-13-27-19-17(12-22)16(14-4-6-15(21)7-5-14)11-18(24-19)20-23-8-10-26-20/h4-8,10-11H,2-3,9,13H2,1H3
InChIKeyCLMZGYKLMFJADL-UHFFFAOYSA-N
MW523.49 g/mol
LogP6.93
Rot. Bonds8

About 2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (PubChem CID 122624319) has the molecular formula C20H18IN3S3 and a molecular weight of 523.49 g/mol. Its IUPAC name is 2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
PubChem CID122624319
Molecular FormulaC20H18IN3S3
Molecular Weight523.49 g/mol
Exact Mass522.97
IUPAC Name2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESCCCCSCSc1nc(-c2nccs2)cc(-c2ccc(I)cc2)c1C#N
InChIInChI=1S/C20H18IN3S3/c1-2-3-9-25-13-27-19-17(12-22)16(14-4-6-15(21)7-5-14)11-18(24-19)20-23-8-10-26-20/h4-8,10-11H,2-3,9,13H2,1H3
InChIKeyCLMZGYKLMFJADL-UHFFFAOYSA-N
XLogP6.93
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (CID 122624319) is 2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is CCCCSCSc1nc(-c2nccs2)cc(-c2ccc(I)cc2)c1C#N.
What is the InChIKey of 2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The InChIKey is CLMZGYKLMFJADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN3S3/c1-2-3-9-25-13-27-19-17(12-22)16(14-4-6-15(21)7-5-14)11-18(24-19)20-23-8-10-26-20/h4-8,10-11H,2-3,9,13H2,1H3.
What are the key properties of 2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile has a molecular weight of 523.49 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 122624319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).