[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate

C15H18N2O3S2 — CID 8819039

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H18N2O3S2/c1-3-17(4-2)15(21)22-9-12(18)10-5-6-13-11(7-10)16-14(19)8-20-13/h5-7H,3-4,8-9H2,1-2H3,(H,16,19)
InChIKeyWOQPLOHJCNETAJ-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.56
Rot. Bonds5

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate (PubChem CID 8819039) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate
PubChem CID8819039
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H18N2O3S2/c1-3-17(4-2)15(21)22-9-12(18)10-5-6-13-11(7-10)16-14(19)8-20-13/h5-7H,3-4,8-9H2,1-2H3,(H,16,19)
InChIKeyWOQPLOHJCNETAJ-UHFFFAOYSA-N
XLogP2.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383
6-(2,4,5-trimethyloxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 65155065
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102
6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one
CID 104932533

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate (CID 8819039) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate?
The InChIKey is WOQPLOHJCNETAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-3-17(4-2)15(21)22-9-12(18)10-5-6-13-11(7-10)16-14(19)8-20-13/h5-7H,3-4,8-9H2,1-2H3,(H,16,19).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate has a molecular weight of 338.45 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8819039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).