[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate

C14H17F3N2OS2 — CID 7841436

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H17F3N2OS2/c1-4-19(5-2)14(21)22-8(3)13(20)18-10-7-6-9(15)11(16)12(10)17/h6-8H,4-5H2,1-3H3,(H,18,20)/t8-/m0/s1
InChIKeyIJATUBBWEPRNNP-QMMMGPOBSA-N
MW350.43 g/mol
LogP3.79
Rot. Bonds5

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 7841436) has the molecular formula C14H17F3N2OS2 and a molecular weight of 350.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate
PubChem CID7841436
Molecular FormulaC14H17F3N2OS2
Molecular Weight350.43 g/mol
Exact Mass350.07
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H17F3N2OS2/c1-4-19(5-2)14(21)22-8(3)13(20)18-10-7-6-9(15)11(16)12(10)17/h6-8H,4-5H2,1-3H3,(H,18,20)/t8-/m0/s1
InChIKeyIJATUBBWEPRNNP-QMMMGPOBSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461129
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 7841378
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461170
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461185
(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8718481
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
(2R)-2-(2-chlorophenyl)sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 7761137
2-amino-4-methyl-N-(2,3,4-trifluorophenyl)pentanamide
CID 24697513
1-propan-2-yl-3-(2,3,4-trifluorophenyl)urea
CID 47173418
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 78781372
1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea
CID 47132828
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 94871924

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate (CID 7841436) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is IJATUBBWEPRNNP-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17F3N2OS2/c1-4-19(5-2)14(21)22-8(3)13(20)18-10-7-6-9(15)11(16)12(10)17/h6-8H,4-5H2,1-3H3,(H,18,20)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 350.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 7841436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).