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'}

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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).