[2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate

C20H20ClNO2S2 — CID 90675677

IUPAC[2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1C(=O)c2ccccc2OC1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO2S2/c1-3-22(4-2)20(25)26-19-17(23)15-7-5-6-8-16(15)24-18(19)13-9-11-14(21)12-10-13/h5-12,18-19H,3-4H2,1-2H3
InChIKeyYNQWJYDNFRZPCJ-UHFFFAOYSA-N
MW405.97 g/mol
LogP5.38
Rot. Bonds4

About [2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate

[2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate (PubChem CID 90675677) has the molecular formula C20H20ClNO2S2 and a molecular weight of 405.97 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate
PubChem CID90675677
Molecular FormulaC20H20ClNO2S2
Molecular Weight405.97 g/mol
Exact Mass405.06
IUPAC Name[2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1C(=O)c2ccccc2OC1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO2S2/c1-3-22(4-2)20(25)26-19-17(23)15-7-5-6-8-16(15)24-18(19)13-9-11-14(21)12-10-13/h5-12,18-19H,3-4H2,1-2H3
InChIKeyYNQWJYDNFRZPCJ-UHFFFAOYSA-N
XLogP5.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.97
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate (CID 90675677) is [2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC1C(=O)c2ccccc2OC1c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate?
The InChIKey is YNQWJYDNFRZPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2S2/c1-3-22(4-2)20(25)26-19-17(23)15-7-5-6-8-16(15)24-18(19)13-9-11-14(21)12-10-13/h5-12,18-19H,3-4H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate?
[2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate has a molecular weight of 405.97 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 90675677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).