[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

C21H25N4O2S+ — CID 9287598

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2ccccc2SCC#N)c1C
InChIInChI=1S/C21H24N4O2S/c1-15-7-6-9-17(16(15)2)23-20(26)13-25(3)14-21(27)24-18-8-4-5-10-19(18)28-12-11-22/h4-10H,12-14H2,1-3H3,(H,23,26)(H,24,27)/p+1
InChIKeyHIMAPLRFKHAFAJ-UHFFFAOYSA-O
MW397.52 g/mol
LogP2.01
Rot. Bonds8

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9287598) has the molecular formula C21H25N4O2S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID9287598
Molecular FormulaC21H25N4O2S+
Molecular Weight397.52 g/mol
Exact Mass397.17
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2ccccc2SCC#N)c1C
InChIInChI=1S/C21H24N4O2S/c1-15-7-6-9-17(16(15)2)23-20(26)13-25(3)14-21(27)24-18-8-4-5-10-19(18)28-12-11-22/h4-10H,12-14H2,1-3H3,(H,23,26)(H,24,27)/p+1
InChIKeyHIMAPLRFKHAFAJ-UHFFFAOYSA-O
XLogP2.01
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium
CID 9043223
[2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium
CID 9166623
[2-(benzhydrylamino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9262013
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 78787950
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287833
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8711968
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9288015
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]azanium
CID 8553459
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9288051
N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 8633936
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287839
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 9287748

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (CID 9287598) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2ccccc2SCC#N)c1C.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is HIMAPLRFKHAFAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O2S/c1-15-7-6-9-17(16(15)2)23-20(26)13-25(3)14-21(27)24-18-8-4-5-10-19(18)28-12-11-22/h4-10H,12-14H2,1-3H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 397.52 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9287598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).