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

C21H21N3S — CID 92537793

IUPAC(4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCN1CC2=C(NC(=S)N[C@H]2c2ccccc2)/C(=C/c2ccccc2)C1
InChIInChI=1S/C21H21N3S/c1-24-13-17(12-15-8-4-2-5-9-15)20-18(14-24)19(22-21(25)23-20)16-10-6-3-7-11-16/h2-12,19H,13-14H2,1H3,(H2,22,23,25)/b17-12+/t19-/m0/s1
InChIKeyCAJQQZSVKSXMPE-WPNIOXTASA-N
MW347.49 g/mol
LogP3.49
Rot. Bonds2

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

(4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (PubChem CID 92537793) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is (4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
PubChem CID92537793
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name(4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCN1CC2=C(NC(=S)N[C@H]2c2ccccc2)/C(=C/c2ccccc2)C1
InChIInChI=1S/C21H21N3S/c1-24-13-17(12-15-8-4-2-5-9-15)20-18(14-24)19(22-21(25)23-20)16-10-6-3-7-11-16/h2-12,19H,13-14H2,1H3,(H2,22,23,25)/b17-12+/t19-/m0/s1
InChIKeyCAJQQZSVKSXMPE-WPNIOXTASA-N
XLogP3.49
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 53.49
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 (4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of (4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (CID 92537793) is (4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is CN1CC2=C(NC(=S)N[C@H]2c2ccccc2)/C(=C/c2ccccc2)C1.
What is the InChIKey of (4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is CAJQQZSVKSXMPE-WPNIOXTASA-N. The full InChI is InChI=1S/C21H21N3S/c1-24-13-17(12-15-8-4-2-5-9-15)20-18(14-24)19(22-21(25)23-20)16-10-6-3-7-11-16/h2-12,19H,13-14H2,1H3,(H2,22,23,25)/b17-12+/t19-/m0/s1.
What are the key properties of (4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
(4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 347.49 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 92537793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).