5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione

C20H23N5S — CID 3051993

IUPAC5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione
SMILESCN(C)c1ccc(-c2nc(=S)n(C)nc2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H23N5S/c1-23(2)16-10-6-14(7-11-16)18-19(22-25(5)20(26)21-18)15-8-12-17(13-9-15)24(3)4/h6-13H,1-5H3
InChIKeyUJRPPTWJVRSRQJ-UHFFFAOYSA-N
MW365.51 g/mol
LogP4.01
Rot. Bonds4

About 5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione

5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione (PubChem CID 3051993) has the molecular formula C20H23N5S and a molecular weight of 365.51 g/mol. Its IUPAC name is 5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione
PubChem CID3051993
Molecular FormulaC20H23N5S
Molecular Weight365.51 g/mol
Exact Mass365.17
IUPAC Name5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione
SMILESCN(C)c1ccc(-c2nc(=S)n(C)nc2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H23N5S/c1-23(2)16-10-6-14(7-11-16)18-19(22-25(5)20(26)21-18)15-8-12-17(13-9-15)24(3)4/h6-13H,1-5H3
InChIKeyUJRPPTWJVRSRQJ-UHFFFAOYSA-N
XLogP4.01
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione?
The IUPAC name of 5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione (CID 3051993) is 5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione.
What is the SMILES notation for 5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione?
The canonical SMILES for 5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione is CN(C)c1ccc(-c2nc(=S)n(C)nc2-c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione?
The InChIKey is UJRPPTWJVRSRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5S/c1-23(2)16-10-6-14(7-11-16)18-19(22-25(5)20(26)21-18)15-8-12-17(13-9-15)24(3)4/h6-13H,1-5H3.
What are the key properties of 5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione?
5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione has a molecular weight of 365.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazine-3-thione is sourced from PubChem (CID 3051993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).