N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide

C14H14N4O2S — CID 78208545

IUPACN-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESC=C1N=NC(SCC(=O)Nc2cc(C)cc(C)c2)=NC1=O
InChIInChI=1S/C14H14N4O2S/c1-8-4-9(2)6-11(5-8)15-12(19)7-21-14-16-13(20)10(3)17-18-14/h4-6H,3,7H2,1-2H3,(H,15,19)
InChIKeyMLQBNUWQYXYRJT-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.84
Rot. Bonds3

About N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 78208545) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID78208545
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC NameN-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESC=C1N=NC(SCC(=O)Nc2cc(C)cc(C)c2)=NC1=O
InChIInChI=1S/C14H14N4O2S/c1-8-4-9(2)6-11(5-8)15-12(19)7-21-14-16-13(20)10(3)17-18-14/h4-6H,3,7H2,1-2H3,(H,15,19)
InChIKeyMLQBNUWQYXYRJT-UHFFFAOYSA-N
XLogP2.84
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 78208572
N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 78228773
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 78294855
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 39922193
N-(3,5-dimethylphenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 875236
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 3936827
N-(3,5-dimethylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 670646
N-(3,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532387
N-(3,5-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135595016
N-(3,5-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587228
N-(3,5-dimethylphenyl)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716372
N-(3,5-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3908814

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 78208545) is N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide is C=C1N=NC(SCC(=O)Nc2cc(C)cc(C)c2)=NC1=O.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is MLQBNUWQYXYRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-8-4-9(2)6-11(5-8)15-12(19)7-21-14-16-13(20)10(3)17-18-14/h4-6H,3,7H2,1-2H3,(H,15,19).
What are the key properties of N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 302.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 78208545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).