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

C16H21FN2OS4 — CID 73388792

IUPAC[2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1ccccc1F
InChIInChI=1S/C16H21FN2OS4/c1-18(2)15(21)23-9-11(10-24-16(22)19(3)4)14(20)12-7-5-6-8-13(12)17/h5-8,11H,9-10H2,1-4H3
InChIKeyQECCKRSHQZPSAP-UHFFFAOYSA-N
MW404.62 g/mol
LogP3.78
Rot. Bonds6

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

[2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate (PubChem CID 73388792) has the molecular formula C16H21FN2OS4 and a molecular weight of 404.62 g/mol. Its IUPAC name is [2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate
PubChem CID73388792
Molecular FormulaC16H21FN2OS4
Molecular Weight404.62 g/mol
Exact Mass404.05
IUPAC Name[2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1ccccc1F
InChIInChI=1S/C16H21FN2OS4/c1-18(2)15(21)23-9-11(10-24-16(22)19(3)4)14(20)12-7-5-6-8-13(12)17/h5-8,11H,9-10H2,1-4H3
InChIKeyQECCKRSHQZPSAP-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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Related Compounds

Diethyl-dithiocarbamic acid 2-oxo-2-phenyl-ethyl ester
CID 3137828
2-(4-Fluorophenyl)-2-oxoethyl diethyldithiocarbamate
CID 2288079
[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906336
(3-oxo-1,3-diphenylpropyl) N,N-dimethylcarbamodithioate
CID 13550981
Carbamodithioic acid, dimethyl-, 3-oxo-3-phenylpropyl ester
CID 35406
3-Oxo-2-phenylbutyl dimethylcarbamodithioate
CID 208573
(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate
CID 11681955
[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate
CID 73388790
[2-(dimethylcarbamothioylsulfanylmethyl)-3-(4-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate
CID 73388791
2-Oxo-2-phenylethyl dimethylcarbamodithioate
CID 238111
Carbamodithioic acid, diethyl-, 3-oxo-1,3-diphenyl-1-propenyl ester
CID 6434739
[1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906338

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate (CID 73388792) is [2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1ccccc1F.
What is the InChIKey of [2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate?
The InChIKey is QECCKRSHQZPSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS4/c1-18(2)15(21)23-9-11(10-24-16(22)19(3)4)14(20)12-7-5-6-8-13(12)17/h5-8,11H,9-10H2,1-4H3.
What are the key properties of [2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate?
[2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-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-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 73388792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).