[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate

C12H15FN2OS2 — CID 2451479

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H15FN2OS2/c1-15(2)12(17)18-8-11(16)14-7-9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyBPXUUWQFRDWCGT-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.02
Rot. Bonds4

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 2451479) has the molecular formula C12H15FN2OS2 and a molecular weight of 286.40 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID2451479
Molecular FormulaC12H15FN2OS2
Molecular Weight286.40 g/mol
Exact Mass286.06
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H15FN2OS2/c1-15(2)12(17)18-8-11(16)14-7-9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyBPXUUWQFRDWCGT-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 2451479) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is BPXUUWQFRDWCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS2/c1-15(2)12(17)18-8-11(16)14-7-9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,16).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 286.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 2451479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).