4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide

C17H23NO2S2 — CID 18386582

IUPAC4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide
SMILESCC1SCCC(C(=O)Nc2ccccc2)(C(=O)C(C)(C)C)S1
InChIInChI=1S/C17H23NO2S2/c1-12-21-11-10-17(22-12,14(19)16(2,3)4)15(20)18-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,18,20)
InChIKeyKOWYNTICXAUFGF-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.20
Rot. Bonds3

About 4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide

4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide (PubChem CID 18386582) has the molecular formula C17H23NO2S2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide
PubChem CID18386582
Molecular FormulaC17H23NO2S2
Molecular Weight337.51 g/mol
Exact Mass337.12
IUPAC Name4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide
SMILESCC1SCCC(C(=O)Nc2ccccc2)(C(=O)C(C)(C)C)S1
InChIInChI=1S/C17H23NO2S2/c1-12-21-11-10-17(22-12,14(19)16(2,3)4)15(20)18-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,18,20)
InChIKeyKOWYNTICXAUFGF-UHFFFAOYSA-N
XLogP4.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylpropanoyl)-N-phenylcyclopropane-1-carboxamide;molecular hydrogen
CID 143768561
1-amino-N-phenylcyclopropane-1-carboxamide;hydrochloride
CID 75467843
1-fluoro-N-phenylcyclopropane-1-carboxamide
CID 170914538
1-N-methyl-1-N'-phenylcyclopentane-1,1-dicarboxamide
CID 164543902
1-chloro-N-phenylcyclopropane-1-carboxamide
CID 130016520
4-methyl-N-phenyldithiolane-4-carboxamide
CID 45111447
cis-(1R,2S)-2-methyl-3-oxo-N,1-diphenylcyclopentane-1-carboxamide
CID 7458218
1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 54306644
4-hydroxy-8-oxo-N-phenylbicyclo[3.2.1]octane-1-carboxamide
CID 134859568
2-amino-2-methyl-N-phenylpropanamide;hydrochloride
CID 53409029
1-(4-aminophenyl)-N-phenylcyclopropane-1-carboxamide
CID 99613024
1-N,1-N'-bis(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-N,1-N'-diphenylcyclopropane-1,1-dicarboxamide;ethane
CID 159939709

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide (CID 18386582) is 4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide is CC1SCCC(C(=O)Nc2ccccc2)(C(=O)C(C)(C)C)S1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide?
The InChIKey is KOWYNTICXAUFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S2/c1-12-21-11-10-17(22-12,14(19)16(2,3)4)15(20)18-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,18,20).
What are the key properties of 4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide?
4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide has a molecular weight of 337.51 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-2-methyl-N-phenyl-1,3-dithiane-4-carboxamide is sourced from PubChem (CID 18386582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).