dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium

C18H23N2OS+ — CID 8937909

IUPACdimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium
SMILESCSc1ccc(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-20(2)13-17(14-7-5-4-6-8-14)19-18(21)15-9-11-16(22-3)12-10-15/h4-12,17H,13H2,1-3H3,(H,19,21)/p+1/t17-/m1/s1
InChIKeyDPQIBGFLDIBIHF-QGZVFWFLSA-O
MW315.46 g/mol
LogP2.02
Rot. Bonds6

About dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium

dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium (PubChem CID 8937909) has the molecular formula C18H23N2OS+ and a molecular weight of 315.46 g/mol. Its IUPAC name is dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium
PubChem CID8937909
Molecular FormulaC18H23N2OS+
Molecular Weight315.46 g/mol
Exact Mass315.15
IUPAC Namedimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium
SMILESCSc1ccc(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-20(2)13-17(14-7-5-4-6-8-14)19-18(21)15-9-11-16(22-3)12-10-15/h4-12,17H,13H2,1-3H3,(H,19,21)/p+1/t17-/m1/s1
InChIKeyDPQIBGFLDIBIHF-QGZVFWFLSA-O
XLogP2.02
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium
CID 8936075
[(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938445
[(2R)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938442
[(2R)-2-[(3,4-dimethoxybenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8936252
[(2R)-2-[(2-fluorobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8937649
4-methylsulfanyl-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 9149987
[(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937161
[(2S)-2-[[4-(furan-2-carbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937893
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
N-(2-amino-2-phenylethyl)-4-methylsulfanylbenzamide
CID 79217340
[(2R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-phenylethyl]-dimethylazanium
CID 8937610
[(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8937133

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium?
The IUPAC name of dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium (CID 8937909) is dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium.
What is the SMILES notation for dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium?
The canonical SMILES for dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium is CSc1ccc(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1.
What is the InChIKey of dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium?
The InChIKey is DPQIBGFLDIBIHF-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H22N2OS/c1-20(2)13-17(14-7-5-4-6-8-14)19-18(21)15-9-11-16(22-3)12-10-15/h4-12,17H,13H2,1-3H3,(H,19,21)/p+1/t17-/m1/s1.
What are the key properties of dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium?
dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium has a molecular weight of 315.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium is sourced from PubChem (CID 8937909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).