(8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

C22H23N3S — CID 15507194

IUPAC(8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCCN1CC2=C(NC(=S)NC2c2ccccc2)/C(=C/c2ccccc2)C1
InChIInChI=1S/C22H23N3S/c1-2-25-14-18(13-16-9-5-3-6-10-16)21-19(15-25)20(23-22(26)24-21)17-11-7-4-8-12-17/h3-13,20H,2,14-15H2,1H3,(H2,23,24,26)/b18-13+
InChIKeyBCBPTKMBLADSLS-QGOAFFKASA-N
MW361.51 g/mol
LogP3.88
Rot. Bonds3

About (8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

(8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (PubChem CID 15507194) has the molecular formula C22H23N3S and a molecular weight of 361.51 g/mol. Its IUPAC name is (8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
PubChem CID15507194
Molecular FormulaC22H23N3S
Molecular Weight361.51 g/mol
Exact Mass361.16
IUPAC Name(8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCCN1CC2=C(NC(=S)NC2c2ccccc2)/C(=C/c2ccccc2)C1
InChIInChI=1S/C22H23N3S/c1-2-25-14-18(13-16-9-5-3-6-10-16)21-19(15-25)20(23-22(26)24-21)17-11-7-4-8-12-17/h3-13,20H,2,14-15H2,1H3,(H2,23,24,26)/b18-13+
InChIKeyBCBPTKMBLADSLS-QGOAFFKASA-N
XLogP3.88
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of (8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (CID 15507194) is (8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is CCN1CC2=C(NC(=S)NC2c2ccccc2)/C(=C/c2ccccc2)C1.
What is the InChIKey of (8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is BCBPTKMBLADSLS-QGOAFFKASA-N. The full InChI is InChI=1S/C22H23N3S/c1-2-25-14-18(13-16-9-5-3-6-10-16)21-19(15-25)20(23-22(26)24-21)17-11-7-4-8-12-17/h3-13,20H,2,14-15H2,1H3,(H2,23,24,26)/b18-13+.
What are the key properties of (8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
(8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 361.51 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-benzylidene-6-ethyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 15507194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).