(3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate

C19H19NO2S2 — CID 7841363

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H19NO2S2/c1-3-20(4-2)19(23)24-12-14-11-17(21)22-16-10-9-13-7-5-6-8-15(13)18(14)16/h5-11H,3-4,12H2,1-2H3
InChIKeyIEIOJKZNSQVEOD-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.81
Rot. Bonds4

About (3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate

(3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate (PubChem CID 7841363) has the molecular formula C19H19NO2S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate
PubChem CID7841363
Molecular FormulaC19H19NO2S2
Molecular Weight357.50 g/mol
Exact Mass357.09
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H19NO2S2/c1-3-20(4-2)19(23)24-12-14-11-17(21)22-16-10-9-13-7-5-6-8-15(13)18(14)16/h5-11H,3-4,12H2,1-2H3
InChIKeyIEIOJKZNSQVEOD-UHFFFAOYSA-N
XLogP4.81
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate (CID 7841363) is (3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate?
The InChIKey is IEIOJKZNSQVEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S2/c1-3-20(4-2)19(23)24-12-14-11-17(21)22-16-10-9-13-7-5-6-8-15(13)18(14)16/h5-11H,3-4,12H2,1-2H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate?
(3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate has a molecular weight of 357.50 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 7841363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).