[2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate

C15H20N4O2S2 — CID 3896874

IUPAC[2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ncc2c(n1)CCCC2=O
InChIInChI=1S/C15H20N4O2S2/c1-3-19(4-2)15(22)23-9-13(21)18-14-16-8-10-11(17-14)6-5-7-12(10)20/h8H,3-7,9H2,1-2H3,(H,16,17,18,21)
InChIKeyFLOGFNYUNFYUKB-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.29
Rot. Bonds5

About [2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate

[2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate (PubChem CID 3896874) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is [2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate
PubChem CID3896874
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Name[2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ncc2c(n1)CCCC2=O
InChIInChI=1S/C15H20N4O2S2/c1-3-19(4-2)15(22)23-9-13(21)18-14-16-8-10-11(17-14)6-5-7-12(10)20/h8H,3-7,9H2,1-2H3,(H,16,17,18,21)
InChIKeyFLOGFNYUNFYUKB-UHFFFAOYSA-N
XLogP2.29
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate (CID 3896874) is [2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1ncc2c(n1)CCCC2=O.
What is the InChIKey of [2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate?
The InChIKey is FLOGFNYUNFYUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-3-19(4-2)15(22)23-9-13(21)18-14-16-8-10-11(17-14)6-5-7-12(10)20/h8H,3-7,9H2,1-2H3,(H,16,17,18,21).
What are the key properties of [2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate?
[2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate has a molecular weight of 352.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]ethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 3896874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).