(3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile

C20H18N2S — CID 1240993

IUPAC(3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESCc1ccc(C)c(C2=C[C@@H](c3ccccc3)[C@H](C#N)C(=S)N2)c1
InChIInChI=1S/C20H18N2S/c1-13-8-9-14(2)16(10-13)19-11-17(15-6-4-3-5-7-15)18(12-21)20(23)22-19/h3-11,17-18H,1-2H3,(H,22,23)/t17-,18-/m0/s1
InChIKeyNXOYKMKWNRDJKO-ROUUACIJSA-N
MW318.45 g/mol
LogP4.50
Rot. Bonds2

About (3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile

(3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile (PubChem CID 1240993) has the molecular formula C20H18N2S and a molecular weight of 318.45 g/mol. Its IUPAC name is (3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
PubChem CID1240993
Molecular FormulaC20H18N2S
Molecular Weight318.45 g/mol
Exact Mass318.12
IUPAC Name(3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESCc1ccc(C)c(C2=C[C@@H](c3ccccc3)[C@H](C#N)C(=S)N2)c1
InChIInChI=1S/C20H18N2S/c1-13-8-9-14(2)16(10-13)19-11-17(15-6-4-3-5-7-15)18(12-21)20(23)22-19/h3-11,17-18H,1-2H3,(H,22,23)/t17-,18-/m0/s1
InChIKeyNXOYKMKWNRDJKO-ROUUACIJSA-N
XLogP4.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_cyano_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
The IUPAC name of (3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile (CID 1240993) is (3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile.
What is the SMILES notation for (3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
The canonical SMILES for (3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile is Cc1ccc(C)c(C2=C[C@@H](c3ccccc3)[C@H](C#N)C(=S)N2)c1.
What is the InChIKey of (3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
The InChIKey is NXOYKMKWNRDJKO-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18N2S/c1-13-8-9-14(2)16(10-13)19-11-17(15-6-4-3-5-7-15)18(12-21)20(23)22-19/h3-11,17-18H,1-2H3,(H,22,23)/t17-,18-/m0/s1.
What are the key properties of (3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
(3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile has a molecular weight of 318.45 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 1240993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).