2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione

C14H18N4O2S — CID 107784536

IUPAC2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
SMILESCNC(CSc1nc(=O)c(=O)[nH]n1C)c1cccc(C)c1
InChIInChI=1S/C14H18N4O2S/c1-9-5-4-6-10(7-9)11(15-2)8-21-14-16-12(19)13(20)17-18(14)3/h4-7,11,15H,8H2,1-3H3,(H,17,20)
InChIKeyXYIAVPOBLZCTEF-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.83
Rot. Bonds5

About 2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione

2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784536) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107784536
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
SMILESCNC(CSc1nc(=O)c(=O)[nH]n1C)c1cccc(C)c1
InChIInChI=1S/C14H18N4O2S/c1-9-5-4-6-10(7-9)11(15-2)8-21-14-16-12(19)13(20)17-18(14)3/h4-7,11,15H,8H2,1-3H3,(H,17,20)
InChIKeyXYIAVPOBLZCTEF-UHFFFAOYSA-N
XLogP0.83
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione with MolForge

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Related Compounds

3-(2-hydroxy-2-phenylethyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786246
2-(4-fluorophenyl)sulfanyl-N-methyl-1-(3-methylphenyl)ethanamine
CID 64620706
3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784445
N-methyl-2-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylacetamide
CID 114232153
3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784548
2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 54094897
2-methyl-3-[3-methyl-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107784456
2-methyl-3-[2-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107783333
1-[2-(methylamino)-2-(3-methylphenyl)ethyl]-3-propylimidazol-2-one
CID 80581733
3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001437
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784417
2-methyl-3-[4-(methylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107784535

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione (CID 107784536) is 2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione is CNC(CSc1nc(=O)c(=O)[nH]n1C)c1cccc(C)c1.
What is the InChIKey of 2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is XYIAVPOBLZCTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-9-5-4-6-10(7-9)11(15-2)8-21-14-16-12(19)13(20)17-18(14)3/h4-7,11,15H,8H2,1-3H3,(H,17,20).
What are the key properties of 2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 306.39 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).