[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate

C12H12ClF3N2OS2 — CID 2379748

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF3N2OS2/c1-18(2)11(20)21-6-10(19)17-7-3-4-9(13)8(5-7)12(14,15)16/h3-5H,6H2,1-2H3,(H,17,19)
InChIKeyRLMSBLQRAAKASA-UHFFFAOYSA-N
MW356.82 g/mol
LogP3.88
Rot. Bonds3

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 2379748) has the molecular formula C12H12ClF3N2OS2 and a molecular weight of 356.82 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID2379748
Molecular FormulaC12H12ClF3N2OS2
Molecular Weight356.82 g/mol
Exact Mass356.00
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF3N2OS2/c1-18(2)11(20)21-6-10(19)17-7-3-4-9(13)8(5-7)12(14,15)16/h3-5H,6H2,1-2H3,(H,17,19)
InChIKeyRLMSBLQRAAKASA-UHFFFAOYSA-N
XLogP3.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 53.88
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

S-{2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl} thiocarbamate
CID 671764
Rhodanine, 3-(4-chloro-m-tolyl)-
CID 73140
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate
CID 2477387
3-[4-Chloro-3-(trifluoromethyl)phenyl]-2-thioxo-1,3-thiazolidin-4-one
CID 324710
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate
CID 2290392
S-(2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl) carbamothioate
CID 873495
Acetanilide, 4'-chloro-2,2,2-trifluoro-3'-(trifluoromethyl)-
CID 1638441
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 715673
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(methylamino)acetamide
CID 2452155
2-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 24978861
N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 886037
m-Acetotoluidide, 4'-chloro-2-(diethylamino)-alpha,alpha,alpha-trifluoro-, hydrochloride
CID 53907

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 2379748) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is RLMSBLQRAAKASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2OS2/c1-18(2)11(20)21-6-10(19)17-7-3-4-9(13)8(5-7)12(14,15)16/h3-5H,6H2,1-2H3,(H,17,19).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 356.82 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 2379748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).