[2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

C13H14F2N2OS2 — CID 7607052

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1ccc(F)cc1F
InChIInChI=1S/C13H14F2N2OS2/c14-9-3-4-11(10(15)7-9)16-12(18)8-20-13(19)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8H2,(H,16,18)
InChIKeySDHLVRKAYBHTHU-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.02
Rot. Bonds3

About [2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 7607052) has the molecular formula C13H14F2N2OS2 and a molecular weight of 316.40 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID7607052
Molecular FormulaC13H14F2N2OS2
Molecular Weight316.40 g/mol
Exact Mass316.05
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1ccc(F)cc1F
InChIInChI=1S/C13H14F2N2OS2/c14-9-3-4-11(10(15)7-9)16-12(18)8-20-13(19)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8H2,(H,16,18)
InChIKeySDHLVRKAYBHTHU-UHFFFAOYSA-N
XLogP3.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)azepane-1-carbothioamide
CID 19654117
N-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 47109120
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2732308
2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylbutylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4215969
[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606979
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 17490744
N-(2,4-difluorophenyl)-2-prop-2-enylsulfanylacetamide
CID 52644992
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate
CID 7607354
[2-(naphthalen-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607162
2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
N'-(2,4-difluorophenyl)-N-(4-fluorophenyl)propanediamide
CID 108954847

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 7607052) is [2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is SDHLVRKAYBHTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2OS2/c14-9-3-4-11(10(15)7-9)16-12(18)8-20-13(19)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8H2,(H,16,18).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 316.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7607052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).