[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate

C12H13F3N2OS2 — CID 2477387

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2OS2/c1-17(2)11(19)20-7-10(18)16-9-5-3-4-8(6-9)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,18)
InChIKeyWMCSGQUFAPNHCU-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.22
Rot. Bonds3

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate (PubChem CID 2477387) has the molecular formula C12H13F3N2OS2 and a molecular weight of 322.38 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate
PubChem CID2477387
Molecular FormulaC12H13F3N2OS2
Molecular Weight322.38 g/mol
Exact Mass322.04
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2OS2/c1-17(2)11(19)20-7-10(18)16-9-5-3-4-8(6-9)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,18)
InChIKeyWMCSGQUFAPNHCU-UHFFFAOYSA-N
XLogP3.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.22
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

3-Trifluoromethylisobutyranilide
CID 137264
Acetamide, N-(3-(trifluoromethyl)phenyl)-
CID 9595
S-2-(o-toluidino)-2-oxoethyl carbamothioate
CID 224667
N-(3-Methylphenyl)-2-sulfanylacetamide
CID 571970
3-m-Tolylrhodanine
CID 95741
2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(3-methylphenyl)acetamide
CID 3155225
S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate
CID 2241158
2-(2,6-Dimethylanilino)-2-oxoethyl 1-pyrrolidinecarbodithioate
CID 797375
3-Allyl-4-amino-N-(4-methylphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 752653
2-({2-Oxo-2-[3-(trifluoromethyl)anilino]-ethyl}sulfanyl)acetic acid
CID 737790
2-[(2-hydroxyethyl)thio]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2190615
2-[(2,4-Dioxo-thiazolidin-5-yl)-m-tolyl-amino]-acetamide
CID 3155756

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate (CID 2477387) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate?
The InChIKey is WMCSGQUFAPNHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS2/c1-17(2)11(19)20-7-10(18)16-9-5-3-4-8(6-9)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,18).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate has a molecular weight of 322.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 2477387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).