2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate

C13H13Cl2NOS2 — CID 138373840

IUPAC2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate
SMILESC=C(CSC(=S)N(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NOS2/c1-8(7-19-13(18)16(2)3)12(17)9-4-5-10(14)11(15)6-9/h4-6H,1,7H2,2-3H3
InChIKeyKXPDSHOKNGHDIT-UHFFFAOYSA-N
MW334.29 g/mol
LogP4.31
Rot. Bonds4

About 2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate

2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate (PubChem CID 138373840) has the molecular formula C13H13Cl2NOS2 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate
PubChem CID138373840
Molecular FormulaC13H13Cl2NOS2
Molecular Weight334.29 g/mol
Exact Mass332.98
IUPAC Name2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate
SMILESC=C(CSC(=S)N(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NOS2/c1-8(7-19-13(18)16(2)3)12(17)9-4-5-10(14)11(15)6-9/h4-6H,1,7H2,2-3H3
InChIKeyKXPDSHOKNGHDIT-UHFFFAOYSA-N
XLogP4.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 54.31
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-Tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 2798087
1-(3,4-Dichlorophenyl)-2-methylsulfanylcarbothioylsulfanylethanone
CID 44427337
1-(3,4-Dichlorophenyl)-2-ethylsulfanylcarbothioylsulfanylethanone
CID 44427339
1-(3,4-Dichlorophenyl)-2-propan-2-ylsulfanylcarbothioylsulfanylethanone
CID 44427340
1-(3,4-Dichlorophenyl)-2-phenylsulfanylcarbothioylsulfanylethanone
CID 44427341
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
1-(3,4-Dichlorophenyl)-3-(dimethylamino)-2-(methylsulfonyl)-2-propen-1-one
CID 1483527
[3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
CID 46871925

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate?
The IUPAC name of 2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate (CID 138373840) is 2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate.
What is the SMILES notation for 2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate?
The canonical SMILES for 2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate is C=C(CSC(=S)N(C)C)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate?
The InChIKey is KXPDSHOKNGHDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NOS2/c1-8(7-19-13(18)16(2)3)12(17)9-4-5-10(14)11(15)6-9/h4-6H,1,7H2,2-3H3.
What are the key properties of 2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate?
2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate has a molecular weight of 334.29 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 138373840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).