2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide

C16H25N2OS+ — CID 8583796

IUPAC2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)C[NH+]2CCCCCCC2)c1
InChIInChI=1S/C16H24N2OS/c1-20-15-9-7-8-14(12-15)17-16(19)13-18-10-5-3-2-4-6-11-18/h7-9,12H,2-6,10-11,13H2,1H3,(H,17,19)/p+1
InChIKeyUDBGTCOSMZYEAO-UHFFFAOYSA-O
MW293.46 g/mol
LogP2.20
Rot. Bonds4

About 2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide

2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 8583796) has the molecular formula C16H25N2OS+ and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
PubChem CID8583796
Molecular FormulaC16H25N2OS+
Molecular Weight293.46 g/mol
Exact Mass293.17
IUPAC Name2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)C[NH+]2CCCCCCC2)c1
InChIInChI=1S/C16H24N2OS/c1-20-15-9-7-8-14(12-15)17-16(19)13-18-10-5-3-2-4-6-11-18/h7-9,12H,2-6,10-11,13H2,1H3,(H,17,19)/p+1
InChIKeyUDBGTCOSMZYEAO-UHFFFAOYSA-O
XLogP2.20
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 9390201
2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583684
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 8005789
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 9443698
2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8895949
2-(azepan-1-ium-1-yl)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 8895996
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 2655283
2-isocyano-N-(3-methylsulfanylphenyl)acetamide
CID 108814742
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
2-[cyclohexylmethyl(cyclopropyl)amino]-N-(3-methylsulfanylphenyl)acetamide
CID 60504497
4-(3-methylsulfanylanilino)-4-oxobutanoate
CID 4085618

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide (CID 8583796) is 2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)C[NH+]2CCCCCCC2)c1.
What is the InChIKey of 2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is UDBGTCOSMZYEAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N2OS/c1-20-15-9-7-8-14(12-15)17-16(19)13-18-10-5-3-2-4-6-11-18/h7-9,12H,2-6,10-11,13H2,1H3,(H,17,19)/p+1.
What are the key properties of 2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 293.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 8583796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).