5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C15H14N2S — CID 747842

IUPAC5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=S)c(C#N)c(C)c1Cc1ccccc1
InChIInChI=1S/C15H14N2S/c1-10-13(8-12-6-4-3-5-7-12)11(2)17-15(18)14(10)9-16/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyRBGHVLAZSQXTLL-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.82
Rot. Bonds2

About 5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 747842) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID747842
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=S)c(C#N)c(C)c1Cc1ccccc1
InChIInChI=1S/C15H14N2S/c1-10-13(8-12-6-4-3-5-7-12)11(2)17-15(18)14(10)9-16/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyRBGHVLAZSQXTLL-UHFFFAOYSA-N
XLogP3.82
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 747842) is 5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is RBGHVLAZSQXTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-10-13(8-12-6-4-3-5-7-12)11(2)17-15(18)14(10)9-16/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 254.36 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 747842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).