N-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide

C5H6Cl3NS — CID 154341468

IUPACN-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide
SMILESCC(=S)N(C)C(Cl)=C(Cl)Cl
InChIInChI=1S/C5H6Cl3NS/c1-3(10)9(2)5(8)4(6)7/h1-2H3
InChIKeyZBXIGIUEYJDRCT-UHFFFAOYSA-N
MW218.54 g/mol
LogP3.11
Rot. Bonds1

About N-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide

N-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide (PubChem CID 154341468) has the molecular formula C5H6Cl3NS and a molecular weight of 218.54 g/mol. Its IUPAC name is N-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide.

Molecular Properties

Compound NameN-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide
PubChem CID154341468
Molecular FormulaC5H6Cl3NS
Molecular Weight218.54 g/mol
Exact Mass216.93
IUPAC NameN-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide
SMILESCC(=S)N(C)C(Cl)=C(Cl)Cl
InChIInChI=1S/C5H6Cl3NS/c1-3(10)9(2)5(8)4(6)7/h1-2H3
InChIKeyZBXIGIUEYJDRCT-UHFFFAOYSA-N
XLogP3.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.54
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylethanethioamide;hydrazine
CID 159847458
chloromethane;thiocarbonyl dichloride
CID 175090712
N-methyl-N-(silylmethyl)ethanethioamide
CID 164985066
thiocarbonyl dichloride;hydrofluoride
CID 87355184
N-ethanethioyl-N-sulfidoethanethioamide
CID 141485229
N-carbonochloridoyl-N-methylcarbamoyl chloride
CID 15555334
N-chloro-N-propan-2-ylethanethioamide
CID 155426886
CID 164812866
CID 164812866
O-hydroxy N,N-dimethylcarbamothioate
CID 126671146
1-methyl-1-prop-1-en-2-ylthiourea
CID 163692831
N-(1-aminoethyl)-N-methylethanethioamide
CID 155041594
CID 102017539
CID 102017539

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide?
The IUPAC name of N-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide (CID 154341468) is N-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide.
What is the SMILES notation for N-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide?
The canonical SMILES for N-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide is CC(=S)N(C)C(Cl)=C(Cl)Cl.
What is the InChIKey of N-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide?
The InChIKey is ZBXIGIUEYJDRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl3NS/c1-3(10)9(2)5(8)4(6)7/h1-2H3.
What are the key properties of N-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide?
N-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide has a molecular weight of 218.54 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1,2,2-trichloroethenyl)ethanethioamide is sourced from PubChem (CID 154341468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).