[2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate

C16H21FN2OS4 — CID 73388791

IUPAC[2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2OS4/c1-18(2)15(21)23-9-12(10-24-16(22)19(3)4)14(20)11-5-7-13(17)8-6-11/h5-8,12H,9-10H2,1-4H3
InChIKeyKZCGNJICICJIFR-UHFFFAOYSA-N
MW404.62 g/mol
LogP3.78
Rot. Bonds6

About [2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate

[2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate (PubChem CID 73388791) has the molecular formula C16H21FN2OS4 and a molecular weight of 404.62 g/mol. Its IUPAC name is [2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate
PubChem CID73388791
Molecular FormulaC16H21FN2OS4
Molecular Weight404.62 g/mol
Exact Mass404.05
IUPAC Name[2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2OS4/c1-18(2)15(21)23-9-12(10-24-16(22)19(3)4)14(20)11-5-7-13(17)8-6-11/h5-8,12H,9-10H2,1-4H3
InChIKeyKZCGNJICICJIFR-UHFFFAOYSA-N
XLogP3.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate (CID 73388791) is [2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate?
The InChIKey is KZCGNJICICJIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS4/c1-18(2)15(21)23-9-12(10-24-16(22)19(3)4)14(20)11-5-7-13(17)8-6-11/h5-8,12H,9-10H2,1-4H3.
What are the key properties of [2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate?
[2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate has a molecular weight of 404.62 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 73388791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).