[2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate

C13H16F2N2OS2 — CID 8818244

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C13H16F2N2OS2/c1-3-17(4-2)13(19)20-8-12(18)16-11-7-9(14)5-6-10(11)15/h5-7H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyHVBDPPJFCKMGEP-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.26
Rot. Bonds5

About [2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate

[2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 8818244) has the molecular formula C13H16F2N2OS2 and a molecular weight of 318.41 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID8818244
Molecular FormulaC13H16F2N2OS2
Molecular Weight318.41 g/mol
Exact Mass318.07
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C13H16F2N2OS2/c1-3-17(4-2)13(19)20-8-12(18)16-11-7-9(14)5-6-10(11)15/h5-7H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyHVBDPPJFCKMGEP-UHFFFAOYSA-N
XLogP3.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.26
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-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8818396
[2-(2,6-dimethylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2842840
[2-(4-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2289708
[2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 7841495
2-(2-aminophenyl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 43249156
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 7841604
2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105354025
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 7841301
1-(2,5-difluorophenyl)-3-methylthiourea
CID 8668955
N-(2,5-difluorophenyl)-3-hydroxypropanamide
CID 68503422
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 43299886
2-[benzyl(ethyl)amino]-N-(2,5-difluorophenyl)acetamide
CID 8541615

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate (CID 8818244) is [2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is HVBDPPJFCKMGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS2/c1-3-17(4-2)13(19)20-8-12(18)16-11-7-9(14)5-6-10(11)15/h5-7H,3-4,8H2,1-2H3,(H,16,18).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 318.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).