4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile

C18H15N3S2 — CID 4858805

IUPAC4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2csc(-c3ccccc3)n2)n1
InChIInChI=1S/C18H15N3S2/c1-12-8-13(2)20-18(16(12)9-19)23-11-15-10-22-17(21-15)14-6-4-3-5-7-14/h3-8,10H,11H2,1-2H3
InChIKeyZILQYOVIHWXCQU-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.99
Rot. Bonds4

About 4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile

4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 4858805) has the molecular formula C18H15N3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID4858805
Molecular FormulaC18H15N3S2
Molecular Weight337.47 g/mol
Exact Mass337.07
IUPAC Name4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2csc(-c3ccccc3)n2)n1
InChIInChI=1S/C18H15N3S2/c1-12-8-13(2)20-18(16(12)9-19)23-11-15-10-22-17(21-15)14-6-4-3-5-7-14/h3-8,10H,11H2,1-2H3
InChIKeyZILQYOVIHWXCQU-UHFFFAOYSA-N
XLogP4.99
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 4858805) is 4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2csc(-c3ccccc3)n2)n1.
What is the InChIKey of 4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is ZILQYOVIHWXCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3S2/c1-12-8-13(2)20-18(16(12)9-19)23-11-15-10-22-17(21-15)14-6-4-3-5-7-14/h3-8,10H,11H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 337.47 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 4858805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).