ethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate

C25H19N3OS2 — CID 11836722

IUPACethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate
SMILESCCSC(=S)C1(C#N)N=C(c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C25H19N3OS2/c1-2-31-24(30)25(17-26)27-22(18-11-5-3-6-12-18)20-15-9-10-16-21(20)28(25)23(29)19-13-7-4-8-14-19/h3-16H,2H2,1H3
InChIKeyKBXPELSZBPOEIC-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.48
Rot. Bonds4

About ethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate

ethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate (PubChem CID 11836722) has the molecular formula C25H19N3OS2 and a molecular weight of 441.58 g/mol. Its IUPAC name is ethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate.

Molecular Properties

Compound Nameethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate
PubChem CID11836722
Molecular FormulaC25H19N3OS2
Molecular Weight441.58 g/mol
Exact Mass441.10
IUPAC Nameethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate
SMILESCCSC(=S)C1(C#N)N=C(c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C25H19N3OS2/c1-2-31-24(30)25(17-26)27-22(18-11-5-3-6-12-18)20-15-9-10-16-21(20)28(25)23(29)19-13-7-4-8-14-19/h3-16H,2H2,1H3
InChIKeyKBXPELSZBPOEIC-UHFFFAOYSA-N
XLogP5.48
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate?
The IUPAC name of ethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate (CID 11836722) is ethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate.
What is the SMILES notation for ethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate?
The canonical SMILES for ethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate is CCSC(=S)C1(C#N)N=C(c2ccccc2)c2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of ethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate?
The InChIKey is KBXPELSZBPOEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3OS2/c1-2-31-24(30)25(17-26)27-22(18-11-5-3-6-12-18)20-15-9-10-16-21(20)28(25)23(29)19-13-7-4-8-14-19/h3-16H,2H2,1H3.
What are the key properties of ethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate?
ethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate has a molecular weight of 441.58 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoyl-2-cyano-4-phenylquinazoline-2-carbodithioate is sourced from PubChem (CID 11836722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).