(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate

C25H23NO2S3 — CID 46177548

IUPAC(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate
SMILESCCCNC(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccccc1
InChIInChI=1S/C25H23NO2S3/c1-2-14-26-25(29)31-23(17-8-4-3-5-9-17)16-19(27)18-12-13-21-24(15-18)30-22-11-7-6-10-20(22)28-21/h3-13,15,23H,2,14,16H2,1H3,(H,26,29)
InChIKeyRYCVTTKQUQLWLJ-UHFFFAOYSA-N
MW465.67 g/mol
LogP7.28
Rot. Bonds7

About (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate

(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate (PubChem CID 46177548) has the molecular formula C25H23NO2S3 and a molecular weight of 465.67 g/mol. Its IUPAC name is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate.

Molecular Properties

Compound Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate
PubChem CID46177548
Molecular FormulaC25H23NO2S3
Molecular Weight465.67 g/mol
Exact Mass465.09
IUPAC Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate
SMILESCCCNC(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccccc1
InChIInChI=1S/C25H23NO2S3/c1-2-14-26-25(29)31-23(17-8-4-3-5-9-17)16-19(27)18-12-13-21-24(15-18)30-22-11-7-6-10-20(22)28-21/h3-13,15,23H,2,14,16H2,1H3,(H,26,29)
InChIKeyRYCVTTKQUQLWLJ-UHFFFAOYSA-N
XLogP7.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.67
LogP ≤ 57.28
H-Bond Donors ≤ 51
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 (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate?
The IUPAC name of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate (CID 46177548) is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate.
What is the SMILES notation for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate?
The canonical SMILES for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate is CCCNC(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccccc1.
What is the InChIKey of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate?
The InChIKey is RYCVTTKQUQLWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2S3/c1-2-14-26-25(29)31-23(17-8-4-3-5-9-17)16-19(27)18-12-13-21-24(15-18)30-22-11-7-6-10-20(22)28-21/h3-13,15,23H,2,14,16H2,1H3,(H,26,29).
What are the key properties of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate?
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate has a molecular weight of 465.67 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate is sourced from PubChem (CID 46177548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).