4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione

C16H15NO2S2 — CID 139792151

IUPAC4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione
SMILESCC(C)N1CC(=O)C(=C2SC=CS2)C(=O)c2ccccc21
InChIInChI=1S/C16H15NO2S2/c1-10(2)17-9-13(18)14(16-20-7-8-21-16)15(19)11-5-3-4-6-12(11)17/h3-8,10H,9H2,1-2H3
InChIKeyVTZBLURPFGEEHW-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.83
Rot. Bonds1

About 4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione

4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione (PubChem CID 139792151) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione.

Molecular Properties

Compound Name4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione
PubChem CID139792151
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione
SMILESCC(C)N1CC(=O)C(=C2SC=CS2)C(=O)c2ccccc21
InChIInChI=1S/C16H15NO2S2/c1-10(2)17-9-13(18)14(16-20-7-8-21-16)15(19)11-5-3-4-6-12(11)17/h3-8,10H,9H2,1-2H3
InChIKeyVTZBLURPFGEEHW-UHFFFAOYSA-N
XLogP3.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one
CID 273157
3-Acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one
CID 134206088
2-[Bis(methylsulfanyl)methylidene]-1-methylindol-3-one
CID 11139593
S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1(4h)-yl)ethanethioate
CID 135391863
(3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one
CID 162403930
1-[5-Fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanone
CID 61419829
1-[2-Fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone
CID 61419831
1-[2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-6-fluorophenyl]ethanone
CID 107269463
1-[5-Fluoro-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone
CID 112660456
1-[5-Fluoro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanone
CID 112660478
1-[2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanone
CID 113961572
1-[2-Fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone
CID 114237156

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione?
The IUPAC name of 4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione (CID 139792151) is 4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione.
What is the SMILES notation for 4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione?
The canonical SMILES for 4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione is CC(C)N1CC(=O)C(=C2SC=CS2)C(=O)c2ccccc21.
What is the InChIKey of 4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione?
The InChIKey is VTZBLURPFGEEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-10(2)17-9-13(18)14(16-20-7-8-21-16)15(19)11-5-3-4-6-12(11)17/h3-8,10H,9H2,1-2H3.
What are the key properties of 4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione?
4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione has a molecular weight of 317.44 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione is sourced from PubChem (CID 139792151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).