[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

C15H18F3N3O3S2 — CID 42972457

IUPAC[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H18F3N3O3S2/c1-4-20(5-2)14(25)26-9(3)13(22)19-12-7-6-10(21(23)24)8-11(12)15(16,17)18/h6-9H,4-5H2,1-3H3,(H,19,22)
InChIKeyWFSPOUPQHGXDOT-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.30
Rot. Bonds6

About [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 42972457) has the molecular formula C15H18F3N3O3S2 and a molecular weight of 409.46 g/mol. Its IUPAC name is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
PubChem CID42972457
Molecular FormulaC15H18F3N3O3S2
Molecular Weight409.46 g/mol
Exact Mass409.07
IUPAC Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H18F3N3O3S2/c1-4-20(5-2)14(25)26-9(3)13(22)19-12-7-6-10(21(23)24)8-11(12)15(16,17)18/h6-9H,4-5H2,1-3H3,(H,19,22)
InChIKeyWFSPOUPQHGXDOT-UHFFFAOYSA-N
XLogP4.30
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461129
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate
CID 7841436
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 7841378
(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 8021952
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818665
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461170
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398
(2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide
CID 41136768
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631539

Frequently Asked Questions

What is the IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (CID 42972457) is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is WFSPOUPQHGXDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3S2/c1-4-20(5-2)14(25)26-9(3)13(22)19-12-7-6-10(21(23)24)8-11(12)15(16,17)18/h6-9H,4-5H2,1-3H3,(H,19,22).
What are the key properties of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 409.46 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 42972457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).