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

C16H18N4S — CID 12867035

IUPAC4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
SMILESCN(C)c1ccc(C2N(C)C(=S)N=C3C=CC=CN32)cc1
InChIInChI=1S/C16H18N4S/c1-18(2)13-9-7-12(8-10-13)15-19(3)16(21)17-14-6-4-5-11-20(14)15/h4-11,15H,1-3H3
InChIKeyDATCHERAIOFLLB-UHFFFAOYSA-N
MW298.42 g/mol
LogP2.77
Rot. Bonds2

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

4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione (PubChem CID 12867035) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
PubChem CID12867035
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
SMILESCN(C)c1ccc(C2N(C)C(=S)N=C3C=CC=CN32)cc1
InChIInChI=1S/C16H18N4S/c1-18(2)13-9-7-12(8-10-13)15-19(3)16(21)17-14-6-4-5-11-20(14)15/h4-11,15H,1-3H3
InChIKeyDATCHERAIOFLLB-UHFFFAOYSA-N
XLogP2.77
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.77
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

{4-[(4-Methylphenyl)imino]-2-thioxo-1,3-diazaspiro[4.5]dec-1-yl}acetonitrile
CID 828360
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
6-Isopropyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine
CID 44325237
6-Propyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine
CID 44325238
6-Ethyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine
CID 44325252
6-Methyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine
CID 44325272
1-(4-methylphenyl)-2-propyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide
CID 44522493
3-(4-Methylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione
CID 763786
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
1-(4-ethylphenyl)-2-methyl-2H-1,3,5-triazine-4,6-diamine
CID 49823545

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione (CID 12867035) is 4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione is CN(C)c1ccc(C2N(C)C(=S)N=C3C=CC=CN32)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The InChIKey is DATCHERAIOFLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-18(2)13-9-7-12(8-10-13)15-19(3)16(21)17-14-6-4-5-11-20(14)15/h4-11,15H,1-3H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione has a molecular weight of 298.42 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione is sourced from PubChem (CID 12867035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).