4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile

C12H15N3S — CID 660011

IUPAC4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCSCC2)n1
InChIInChI=1S/C12H15N3S/c1-9-7-10(2)14-12(11(9)8-13)15-3-5-16-6-4-15/h7H,3-6H2,1-2H3
InChIKeyRBKQUGLBUHATHL-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.12
Rot. Bonds1

About 4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile

4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile (PubChem CID 660011) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile
PubChem CID660011
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCSCC2)n1
InChIInChI=1S/C12H15N3S/c1-9-7-10(2)14-12(11(9)8-13)15-3-5-16-6-4-15/h7H,3-6H2,1-2H3
InChIKeyRBKQUGLBUHATHL-UHFFFAOYSA-N
XLogP2.12
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile (CID 660011) is 4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCSCC2)n1.
What is the InChIKey of 4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
The InChIKey is RBKQUGLBUHATHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-9-7-10(2)14-12(11(9)8-13)15-3-5-16-6-4-15/h7H,3-6H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile has a molecular weight of 233.34 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 660011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).