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

C13H18N4O2S — CID 78458136

IUPACN-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSC2NNCC(=O)N2)cc1C
InChIInChI=1S/C13H18N4O2S/c1-8-3-4-10(5-9(8)2)15-12(19)7-20-13-16-11(18)6-14-17-13/h3-5,13-14,17H,6-7H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyYTRRFPAZCUAFSI-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.48
Rot. Bonds4

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

N-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide (PubChem CID 78458136) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
PubChem CID78458136
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSC2NNCC(=O)N2)cc1C
InChIInChI=1S/C13H18N4O2S/c1-8-3-4-10(5-9(8)2)15-12(19)7-20-13-16-11(18)6-14-17-13/h3-5,13-14,17H,6-7H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyYTRRFPAZCUAFSI-UHFFFAOYSA-N
XLogP0.48
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78305586
ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 78205791
propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 78485691
2-(cyclopropylmethylamino)-N-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 119670640
N-(3,4-dimethylphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110857374
2-(butylamino)-N-(3,4-dimethylphenyl)acetamide
CID 54815382
N-(3,4-dimethylphenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 110686754
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 8722900
2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 6952062
2-(cyclopropylcarbamoylamino)-N-(3,4-dimethylphenyl)acetamide
CID 47158827
N-(3,4-dimethylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670651
2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 11890102

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide (CID 78458136) is N-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSC2NNCC(=O)N2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide?
The InChIKey is YTRRFPAZCUAFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-8-3-4-10(5-9(8)2)15-12(19)7-20-13-16-11(18)6-14-17-13/h3-5,13-14,17H,6-7H2,1-2H3,(H,15,19)(H,16,18).
What are the key properties of N-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide has a molecular weight of 294.38 g/mol, XLogP of 0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 78458136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).