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

C13H14ClNOS2 — CID 138373818

IUPAC2-(4-chlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate
SMILESC=C(CSC(=S)N(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNOS2/c1-9(8-18-13(17)15(2)3)12(16)10-4-6-11(14)7-5-10/h4-7H,1,8H2,2-3H3
InChIKeyQEMGYMJKWPTVLG-UHFFFAOYSA-N
MW299.85 g/mol
LogP3.66
Rot. Bonds4

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

2-(4-chlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate (PubChem CID 138373818) has the molecular formula C13H14ClNOS2 and a molecular weight of 299.85 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate
PubChem CID138373818
Molecular FormulaC13H14ClNOS2
Molecular Weight299.85 g/mol
Exact Mass299.02
IUPAC Name2-(4-chlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate
SMILESC=C(CSC(=S)N(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNOS2/c1-9(8-18-13(17)15(2)3)12(16)10-4-6-11(14)7-5-10/h4-7H,1,8H2,2-3H3
InChIKeyQEMGYMJKWPTVLG-UHFFFAOYSA-N
XLogP3.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.85
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate?
The IUPAC name of 2-(4-chlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate (CID 138373818) is 2-(4-chlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate.
What is the SMILES notation for 2-(4-chlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate?
The canonical SMILES for 2-(4-chlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate is C=C(CSC(=S)N(C)C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate?
The InChIKey is QEMGYMJKWPTVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNOS2/c1-9(8-18-13(17)15(2)3)12(16)10-4-6-11(14)7-5-10/h4-7H,1,8H2,2-3H3.
What are the key properties of 2-(4-chlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate?
2-(4-chlorobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate has a molecular weight of 299.85 g/mol, XLogP of 3.66, 4 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-dimethylcarbamodithioate is sourced from PubChem (CID 138373818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).