2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide

C16H21NO2S2 — CID 134838283

IUPAC2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide
SMILESCCNC(=O)C1CSC(C)(c2ccc(C(C)=O)cc2)SC1
InChIInChI=1S/C16H21NO2S2/c1-4-17-15(19)13-9-20-16(3,21-10-13)14-7-5-12(6-8-14)11(2)18/h5-8,13H,4,9-10H2,1-3H3,(H,17,19)
InChIKeyIYYIBLBJAYHMIJ-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.29
Rot. Bonds4

About 2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide

2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide (PubChem CID 134838283) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide.

Molecular Properties

Compound Name2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide
PubChem CID134838283
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide
SMILESCCNC(=O)C1CSC(C)(c2ccc(C(C)=O)cc2)SC1
InChIInChI=1S/C16H21NO2S2/c1-4-17-15(19)13-9-20-16(3,21-10-13)14-7-5-12(6-8-14)11(2)18/h5-8,13H,4,9-10H2,1-3H3,(H,17,19)
InChIKeyIYYIBLBJAYHMIJ-UHFFFAOYSA-N
XLogP3.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(Acetylamino-methyl)-phenyl]-2-oxoethyl Ethyl Trithiocarbonate
CID 24894517
2-(4-Benzylcarbamoyl-phenyl)-2-oxoethyl Ethyl Trithiocarbonate
CID 24894643
N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide
CID 24894901
2-[3-(Acetylamino-methyl)-phenyl]-2-oxoethyl ethyl trithiocarbonate
CID 24895187
2-[4-(2-Acetylamino-ethyl)-phenyl]-2-oxoethyl ethyl trithiocarbonate
CID 24895189
S-(2-Acetamidoethyl) benzenecarbothioate
CID 281604
S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxo-propyl] benzenecarbothioate
CID 516563
S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] benzenecarbothioate
CID 516568
S-[(2S)-1-(4-phenylphenyl)propan-2-yl] (2R)-2-[(4-oxo-4-phenylbutanoyl)amino]propanethioate
CID 76323661
S-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate
CID 15136193
S-[(2S)-3-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-benzyl-3-oxopropyl] benzenecarbothioate
CID 44461535
S-[(2R)-3-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-benzyl-3-oxopropyl] benzenecarbothioate
CID 44461556

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide?
The IUPAC name of 2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide (CID 134838283) is 2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide.
What is the SMILES notation for 2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide?
The canonical SMILES for 2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide is CCNC(=O)C1CSC(C)(c2ccc(C(C)=O)cc2)SC1.
What is the InChIKey of 2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide?
The InChIKey is IYYIBLBJAYHMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-4-17-15(19)13-9-20-16(3,21-10-13)14-7-5-12(6-8-14)11(2)18/h5-8,13H,4,9-10H2,1-3H3,(H,17,19).
What are the key properties of 2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide?
2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide has a molecular weight of 323.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide is sourced from PubChem (CID 134838283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).