[2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C18H22N3O2S+ — CID 8005973

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21N3O2S/c1-21(12-14-8-10-16(24-2)11-9-14)13-17(22)19-20-18(23)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,19,22)(H,20,23)/p+1
InChIKeyQBMSCZDWTRSVLO-UHFFFAOYSA-O
MW344.46 g/mol
LogP0.88
Rot. Bonds6

About [2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 8005973) has the molecular formula C18H22N3O2S+ and a molecular weight of 344.46 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID8005973
Molecular FormulaC18H22N3O2S+
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21N3O2S/c1-21(12-14-8-10-16(24-2)11-9-14)13-17(22)19-20-18(23)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,19,22)(H,20,23)/p+1
InChIKeyQBMSCZDWTRSVLO-UHFFFAOYSA-O
XLogP0.88
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8767584
methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595235
(4-bromophenyl)methyl-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-methylazanium
CID 2698673
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699452
[2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198856
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699472
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595346
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8551397
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198941
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2451609

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 8005973) is [2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH+](C)CC(=O)NNC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is QBMSCZDWTRSVLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O2S/c1-21(12-14-8-10-16(24-2)11-9-14)13-17(22)19-20-18(23)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,19,22)(H,20,23)/p+1.
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 344.46 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 8005973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).