[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate

C25H22ClNO2S3 — CID 46177634

IUPAC[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate
SMILESCCCNC(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO2S3/c1-2-13-27-25(30)32-23(16-7-10-18(26)11-8-16)15-19(28)17-9-12-21-24(14-17)31-22-6-4-3-5-20(22)29-21/h3-12,14,23H,2,13,15H2,1H3,(H,27,30)
InChIKeyGAXKDZNZAOIBLA-UHFFFAOYSA-N
MW500.11 g/mol
LogP7.93
Rot. Bonds7

About [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate

[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate (PubChem CID 46177634) has the molecular formula C25H22ClNO2S3 and a molecular weight of 500.11 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate
PubChem CID46177634
Molecular FormulaC25H22ClNO2S3
Molecular Weight500.11 g/mol
Exact Mass499.05
IUPAC Name[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate
SMILESCCCNC(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO2S3/c1-2-13-27-25(30)32-23(16-7-10-18(26)11-8-16)15-19(28)17-9-12-21-24(14-17)31-22-6-4-3-5-20(22)29-21/h3-12,14,23H,2,13,15H2,1H3,(H,27,30)
InChIKeyGAXKDZNZAOIBLA-UHFFFAOYSA-N
XLogP7.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.11
LogP ≤ 57.93
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

(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate
CID 46177548
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate
CID 46177549
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate
CID 46177629
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate
CID 46177630
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate
CID 46177631
[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-cyclohexylcarbamodithioate
CID 46177713
[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate
CID 46177714

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate?
The IUPAC name of [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate (CID 46177634) is [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate?
The canonical SMILES for [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate is CCCNC(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate?
The InChIKey is GAXKDZNZAOIBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO2S3/c1-2-13-27-25(30)32-23(16-7-10-18(26)11-8-16)15-19(28)17-9-12-21-24(14-17)31-22-6-4-3-5-20(22)29-21/h3-12,14,23H,2,13,15H2,1H3,(H,27,30).
What are the key properties of [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate?
[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate has a molecular weight of 500.11 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate is sourced from PubChem (CID 46177634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).