N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide

C12H13Cl3N2O2S — CID 43291162

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCN(CCC(N)=S)C(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3N2O2S/c1-17(3-2-11(16)20)12(18)6-19-10-5-8(14)7(13)4-9(10)15/h4-5H,2-3,6H2,1H3,(H2,16,20)
InChIKeyHAOWRMNGQKFERR-UHFFFAOYSA-N
MW355.67 g/mol
LogP3.16
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 43291162) has the molecular formula C12H13Cl3N2O2S and a molecular weight of 355.67 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID43291162
Molecular FormulaC12H13Cl3N2O2S
Molecular Weight355.67 g/mol
Exact Mass353.98
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCN(CCC(N)=S)C(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3N2O2S/c1-17(3-2-11(16)20)12(18)6-19-10-5-8(14)7(13)4-9(10)15/h4-5H,2-3,6H2,1H3,(H2,16,20)
InChIKeyHAOWRMNGQKFERR-UHFFFAOYSA-N
XLogP3.16
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.67
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-morpholinyl)ethyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 2204057
[2-(Cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 2350080
2-(2,4-dichlorophenoxy)-N-[3-(dimethylamino)propyl]propanamide
CID 2862042
1-Morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 1352705
Acetamide, N-(2-(diethylamino)ethyl)-2-(2,4,5-trichlorophenoxy)-, monohydrochloride
CID 55533
Acetamide, N-(2-(4-morpholinyl)ethyl)-2-(2,4,5-trichlorophenoxy)-, monohydrochloride
CID 55539
Acetamide, N-(3-(4-morpholinyl)propyl)-2-(2,4,5-trichlorophenoxy)-, monohydrochloride
CID 55541
Acetamide, N-(3-(4-methyl-1-piperazinyl)propyl)-2-(2,4,5-trichlorophenoxy)-, hydrochloride, hydrate (1:2:1)
CID 55545
Piperazine, 1-methyl-4-((2,4,5-trichlorophenoxy)acetyl)-, monohydrochloride
CID 3070643
Acetamide, N,N'-(1,4-piperazinediyldi-3,1-propanediyl)bis(2-(2,4,5-trichlorophenoxy)-, dihydrochloride, dihydrate
CID 3070646
2-[[2-(2,4,5-Trichlorophenoxy)acetyl]amino]acetic acid
CID 222649
n-Cyclohexyl-2-(2,3,4,6-tetrachlorophenoxy)acetamide
CID 221618

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide (CID 43291162) is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide is CN(CCC(N)=S)C(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is HAOWRMNGQKFERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O2S/c1-17(3-2-11(16)20)12(18)6-19-10-5-8(14)7(13)4-9(10)15/h4-5H,2-3,6H2,1H3,(H2,16,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide?
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 355.67 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 43291162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).