[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

C15H20F2N2OS2 — CID 8818396

IUPAC[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)N[C@@H](C)c1ccc(F)cc1F
InChIInChI=1S/C15H20F2N2OS2/c1-4-19(5-2)15(21)22-9-14(20)18-10(3)12-7-6-11(16)8-13(12)17/h6-8,10H,4-5,9H2,1-3H3,(H,18,20)/t10-/m0/s1
InChIKeyYVSCXQYKRNQBNH-JTQLQIEISA-N
MW346.47 g/mol
LogP3.50
Rot. Bonds6

About [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 8818396) has the molecular formula C15H20F2N2OS2 and a molecular weight of 346.47 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID8818396
Molecular FormulaC15H20F2N2OS2
Molecular Weight346.47 g/mol
Exact Mass346.10
IUPAC Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)N[C@@H](C)c1ccc(F)cc1F
InChIInChI=1S/C15H20F2N2OS2/c1-4-19(5-2)15(21)22-9-14(20)18-10(3)12-7-6-11(16)8-13(12)17/h6-8,10H,4-5,9H2,1-3H3,(H,18,20)/t10-/m0/s1
InChIKeyYVSCXQYKRNQBNH-JTQLQIEISA-N
XLogP3.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.50
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

[2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8818244
2-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 94081336
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 9490931
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 9429409
2-(tert-butylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 31311994
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 8794225
2-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51150351
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 78806063
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 8782184
N-[1-(2,4-difluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 51150426
N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide
CID 87023939
6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
CID 60941112

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 8818396) is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)N[C@@H](C)c1ccc(F)cc1F.
What is the InChIKey of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is YVSCXQYKRNQBNH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20F2N2OS2/c1-4-19(5-2)15(21)22-9-14(20)18-10(3)12-7-6-11(16)8-13(12)17/h6-8,10H,4-5,9H2,1-3H3,(H,18,20)/t10-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 346.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).