(2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium

C13H21N2OS+ — CID 8559628

IUPAC(2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium
SMILESCSc1ccc(C[NH+](CC(N)=O)C(C)C)cc1
InChIInChI=1S/C13H20N2OS/c1-10(2)15(9-13(14)16)8-11-4-6-12(17-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H2,14,16)/p+1
InChIKeyYZTPSHXHMPIELK-UHFFFAOYSA-O
MW253.39 g/mol
LogP0.69
Rot. Bonds6

About (2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium

(2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium (PubChem CID 8559628) has the molecular formula C13H21N2OS+ and a molecular weight of 253.39 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium.

Molecular Properties

Compound Name(2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium
PubChem CID8559628
Molecular FormulaC13H21N2OS+
Molecular Weight253.39 g/mol
Exact Mass253.14
IUPAC Name(2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium
SMILESCSc1ccc(C[NH+](CC(N)=O)C(C)C)cc1
InChIInChI=1S/C13H20N2OS/c1-10(2)15(9-13(14)16)8-11-4-6-12(17-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H2,14,16)/p+1
InChIKeyYZTPSHXHMPIELK-UHFFFAOYSA-O
XLogP0.69
TPSA47.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594729
2-hydroxy-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 106170579
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
2-[4-[1-(4-methylsulfanylphenyl)ethylamino]phenyl]acetamide
CID 43724125
2,3-dimethyl-2-[(4-methylsulfanylphenyl)methylamino]butanamide
CID 112738010
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595346
2-(4-methylsulfanylphenyl)-N-propan-2-ylacetamide
CID 110771193
2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 172849311
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8767584
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium?
The IUPAC name of (2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium (CID 8559628) is (2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium.
What is the SMILES notation for (2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium?
The canonical SMILES for (2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium is CSc1ccc(C[NH+](CC(N)=O)C(C)C)cc1.
What is the InChIKey of (2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium?
The InChIKey is YZTPSHXHMPIELK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N2OS/c1-10(2)15(9-13(14)16)8-11-4-6-12(17-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H2,14,16)/p+1.
What are the key properties of (2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium?
(2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium has a molecular weight of 253.39 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium is sourced from PubChem (CID 8559628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).