3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione

C22H22N4S — CID 134915161

IUPAC3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
SMILESCN(C)c1ccc(C2N3C=CC=CC3=NC(=S)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H22N4S/c1-24(2)19-13-11-18(12-14-19)21-25-15-7-6-10-20(25)23-22(27)26(21)16-17-8-4-3-5-9-17/h3-15,21H,16H2,1-2H3
InChIKeyJGSWEYIVCAZHHV-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.34
Rot. Bonds4

About 3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione

3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione (PubChem CID 134915161) has the molecular formula C22H22N4S and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione.

Molecular Properties

Compound Name3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
PubChem CID134915161
Molecular FormulaC22H22N4S
Molecular Weight374.51 g/mol
Exact Mass374.16
IUPAC Name3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
SMILESCN(C)c1ccc(C2N3C=CC=CC3=NC(=S)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H22N4S/c1-24(2)19-13-11-18(12-14-19)21-25-15-7-6-10-20(25)23-22(27)26(21)16-17-8-4-3-5-9-17/h3-15,21H,16H2,1-2H3
InChIKeyJGSWEYIVCAZHHV-UHFFFAOYSA-N
XLogP4.34
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-Phenyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine
CID 2794241
1-(4-Methylphenyl)-6-phenyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride
CID 24213637
N-(methylcarbamothioyl)-N'-(4-methylphenyl)benzenecarboximidamide
CID 5717793
3-(4-Methylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione
CID 763786
(1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea
CID 57325854
4(3H)-Quinazolinethione, 6-fluoro-2-methyl-3-(4-methylphenyl)-
CID 206317
4-Amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670233
4-Amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670235
4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione
CID 4215619
1-(4-Methylphenyl)-2-phenyl-5-methyl-1,3,5-triaza-1-pentene-4-thione
CID 1948484
2-[(Dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 2402530
2-[[Di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 2402692

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The IUPAC name of 3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione (CID 134915161) is 3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione.
What is the SMILES notation for 3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The canonical SMILES for 3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione is CN(C)c1ccc(C2N3C=CC=CC3=NC(=S)N2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The InChIKey is JGSWEYIVCAZHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S/c1-24(2)19-13-11-18(12-14-19)21-25-15-7-6-10-20(25)23-22(27)26(21)16-17-8-4-3-5-9-17/h3-15,21H,16H2,1-2H3.
What are the key properties of 3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione has a molecular weight of 374.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione is sourced from PubChem (CID 134915161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).