methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium

C16H25N2O2S+ — CID 9104939

IUPACmethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)C[C@H]1CCCCO1
InChIInChI=1S/C16H24N2O2S/c1-18(11-13-7-5-6-10-20-13)12-16(19)17-14-8-3-4-9-15(14)21-2/h3-4,8-9,13H,5-7,10-12H2,1-2H3,(H,17,19)/p+1/t13-/m1/s1
InChIKeyBLPWRJOPJCCLPJ-CYBMUJFWSA-O
MW309.45 g/mol
LogP1.43
Rot. Bonds6

About methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium

methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium (PubChem CID 9104939) has the molecular formula C16H25N2O2S+ and a molecular weight of 309.45 g/mol. Its IUPAC name is methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium.

Molecular Properties

Compound Namemethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium
PubChem CID9104939
Molecular FormulaC16H25N2O2S+
Molecular Weight309.45 g/mol
Exact Mass309.16
IUPAC Namemethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)C[C@H]1CCCCO1
InChIInChI=1S/C16H24N2O2S/c1-18(11-13-7-5-6-10-20-13)12-16(19)17-14-8-3-4-9-15(14)21-2/h3-4,8-9,13H,5-7,10-12H2,1-2H3,(H,17,19)/p+1/t13-/m1/s1
InChIKeyBLPWRJOPJCCLPJ-CYBMUJFWSA-O
XLogP1.43
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium with MolForge

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Related Compounds

methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197476
N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide
CID 50960888
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[[(2S)-oxan-2-yl]methyl]azanium
CID 9252789
1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea
CID 131892608
1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92967958
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 9166290
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8813258
[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814420
3-cyclopentyl-N-(2-methylsulfanylphenyl)propanamide
CID 112789217
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105955
methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2095477
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium?
The IUPAC name of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium (CID 9104939) is methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium.
What is the SMILES notation for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium?
The canonical SMILES for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium is CSc1ccccc1NC(=O)C[NH+](C)C[C@H]1CCCCO1.
What is the InChIKey of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium?
The InChIKey is BLPWRJOPJCCLPJ-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H24N2O2S/c1-18(11-13-7-5-6-10-20-13)12-16(19)17-14-8-3-4-9-15(14)21-2/h3-4,8-9,13H,5-7,10-12H2,1-2H3,(H,17,19)/p+1/t13-/m1/s1.
What are the key properties of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium?
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium has a molecular weight of 309.45 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium is sourced from PubChem (CID 9104939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).