1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione

C17H16N2O3S2 — CID 89129866

IUPAC1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=C2SC=C(c3ccccc3)S2)C(=O)N(CC)C1=O
InChIInChI=1S/C17H16N2O3S2/c1-3-18-14(20)13(15(21)19(4-2)17(18)22)16-23-10-12(24-16)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKeyBRXXRLLYYLEQAY-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.51
Rot. Bonds3

About 1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione

1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 89129866) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione
PubChem CID89129866
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=C2SC=C(c3ccccc3)S2)C(=O)N(CC)C1=O
InChIInChI=1S/C17H16N2O3S2/c1-3-18-14(20)13(15(21)19(4-2)17(18)22)16-23-10-12(24-16)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKeyBRXXRLLYYLEQAY-UHFFFAOYSA-N
XLogP3.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.51
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 1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione (CID 89129866) is 1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione is CCN1C(=O)C(=C2SC=C(c3ccccc3)S2)C(=O)N(CC)C1=O.
What is the InChIKey of 1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is BRXXRLLYYLEQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-3-18-14(20)13(15(21)19(4-2)17(18)22)16-23-10-12(24-16)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3.
What are the key properties of 1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione?
1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 360.46 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 89129866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).