2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide

C22H21N3OS2 — CID 1261602

IUPAC2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide
SMILESCCN(CC)C(=S)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N
InChIInChI=1S/C22H21N3OS2/c1-3-25(4-2)21(27)15-28-22-18(14-23)17(20-11-8-12-26-20)13-19(24-22)16-9-6-5-7-10-16/h5-13H,3-4,15H2,1-2H3
InChIKeyNUMFVZMEVSGAPR-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.64
Rot. Bonds7

About 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide

2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide (PubChem CID 1261602) has the molecular formula C22H21N3OS2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide
PubChem CID1261602
Molecular FormulaC22H21N3OS2
Molecular Weight407.56 g/mol
Exact Mass407.11
IUPAC Name2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide
SMILESCCN(CC)C(=S)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N
InChIInChI=1S/C22H21N3OS2/c1-3-25(4-2)21(27)15-28-22-18(14-23)17(20-11-8-12-26-20)13-19(24-22)16-9-6-5-7-10-16/h5-13H,3-4,15H2,1-2H3
InChIKeyNUMFVZMEVSGAPR-UHFFFAOYSA-N
XLogP5.64
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide?
The IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide (CID 1261602) is 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide.
What is the SMILES notation for 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide?
The canonical SMILES for 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide is CCN(CC)C(=S)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide?
The InChIKey is NUMFVZMEVSGAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS2/c1-3-25(4-2)21(27)15-28-22-18(14-23)17(20-11-8-12-26-20)13-19(24-22)16-9-6-5-7-10-16/h5-13H,3-4,15H2,1-2H3.
What are the key properties of 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide?
2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide has a molecular weight of 407.56 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylethanethioamide is sourced from PubChem (CID 1261602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).