2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate

C15H18ClNOS2 — CID 138373850

IUPAC2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate
SMILESC=C(CSC(=S)N(CC)CC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNOS2/c1-4-17(5-2)15(19)20-10-11(3)14(18)12-6-8-13(16)9-7-12/h6-9H,3-5,10H2,1-2H3
InChIKeyBOOOVWTYDWCOBT-UHFFFAOYSA-N
MW327.90 g/mol
LogP4.44
Rot. Bonds6

About 2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate

2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate (PubChem CID 138373850) has the molecular formula C15H18ClNOS2 and a molecular weight of 327.90 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate
PubChem CID138373850
Molecular FormulaC15H18ClNOS2
Molecular Weight327.90 g/mol
Exact Mass327.05
IUPAC Name2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate
SMILESC=C(CSC(=S)N(CC)CC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNOS2/c1-4-17(5-2)15(19)20-10-11(3)14(18)12-6-8-13(16)9-7-12/h6-9H,3-5,10H2,1-2H3
InChIKeyBOOOVWTYDWCOBT-UHFFFAOYSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-Chlorophenyl)-2-oxoethyl thiocyanate
CID 88013
1-(4-Chlorophenyl)-2-((4,5-dihydro-2-thiazolyl)thio)ethanone
CID 867566
Diethyl-dithiocarbamic acid 2-oxo-2-phenyl-ethyl ester
CID 3137828
2-(4-Fluorophenyl)-2-oxoethyl diethyldithiocarbamate
CID 2288079
1-(4-Chlorophenyl)-2-ethylsulfanylcarbothioylsulfanylethanone
CID 44427347
[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
CID 46871924
[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906335
4-Thiomorpholinecarbodithioic acid [2-(4-chlorophenyl)-2-oxoethyl] ester
CID 698763
ST51033637
CID 2804539
2-(4-Chlorophenyl)-2-oxoethyl 2,6-dimethyl-4-morpholinecarbodithioate
CID 4261147
Carbamodithioic acid, dimethyl-, 3-oxo-3-phenylpropyl ester
CID 35406
1-(4-Chlorophenyl)-3-(dimethylamino)-2-(methylsulfonyl)-2-propen-1-one
CID 1483523

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate?
The IUPAC name of 2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate (CID 138373850) is 2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate?
The canonical SMILES for 2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate is C=C(CSC(=S)N(CC)CC)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate?
The InChIKey is BOOOVWTYDWCOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNOS2/c1-4-17(5-2)15(19)20-10-11(3)14(18)12-6-8-13(16)9-7-12/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate?
2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate has a molecular weight of 327.90 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)prop-2-enyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 138373850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).