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

C17H20N4S — CID 134915084

IUPAC4-[4-(dimethylamino)phenyl]-3-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
SMILESCCN1C(=S)N=C2C=CC=CN2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H20N4S/c1-4-20-16(13-8-10-14(11-9-13)19(2)3)21-12-6-5-7-15(21)18-17(20)22/h5-12,16H,4H2,1-3H3
InChIKeyFLKYSRHSIRPDRW-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.16
Rot. Bonds3

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

4-[4-(dimethylamino)phenyl]-3-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione (PubChem CID 134915084) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-3-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-3-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
PubChem CID134915084
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name4-[4-(dimethylamino)phenyl]-3-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
SMILESCCN1C(=S)N=C2C=CC=CN2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H20N4S/c1-4-20-16(13-8-10-14(11-9-13)19(2)3)21-12-6-5-7-15(21)18-17(20)22/h5-12,16H,4H2,1-3H3
InChIKeyFLKYSRHSIRPDRW-UHFFFAOYSA-N
XLogP3.16
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.16
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-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-3-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione (CID 134915084) is 4-[4-(dimethylamino)phenyl]-3-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-3-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-3-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione is CCN1C(=S)N=C2C=CC=CN2C1c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-3-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The InChIKey is FLKYSRHSIRPDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-4-20-16(13-8-10-14(11-9-13)19(2)3)21-12-6-5-7-15(21)18-17(20)22/h5-12,16H,4H2,1-3H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-3-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
4-[4-(dimethylamino)phenyl]-3-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione has a molecular weight of 312.44 g/mol, XLogP of 3.16, 3 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-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione is sourced from PubChem (CID 134915084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).