phenacyl N-ethyl-N-methylcarbamimidothioate

C12H16N2OS — CID 144986301

IUPACphenacyl N-ethyl-N-methylcarbamimidothioate
SMILES[H]/N=C(/SCC(=O)c1ccccc1)N(C)CC
InChIInChI=1S/C12H16N2OS/c1-3-14(2)12(13)16-9-11(15)10-7-5-4-6-8-10/h4-8,13H,3,9H2,1-2H3/b13-12+
InChIKeyIUQVFINELRRFDG-OUKQBFOZSA-N
MW236.34 g/mol
LogP2.49
Rot. Bonds4

About phenacyl N-ethyl-N-methylcarbamimidothioate

phenacyl N-ethyl-N-methylcarbamimidothioate (PubChem CID 144986301) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is phenacyl N-ethyl-N-methylcarbamimidothioate.

Molecular Properties

Compound Namephenacyl N-ethyl-N-methylcarbamimidothioate
PubChem CID144986301
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Namephenacyl N-ethyl-N-methylcarbamimidothioate
SMILES[H]/N=C(/SCC(=O)c1ccccc1)N(C)CC
InChIInChI=1S/C12H16N2OS/c1-3-14(2)12(13)16-9-11(15)10-7-5-4-6-8-10/h4-8,13H,3,9H2,1-2H3/b13-12+
InChIKeyIUQVFINELRRFDG-OUKQBFOZSA-N
XLogP2.49
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenacyl N-diazenyl-N-phenylcarbamimidothioate
CID 143423491
S-phenacyl 2,2-dimethylpropanethioate
CID 161413927
2-ethylsulfanyl-1-phenylethanone
CID 2776060
N,N-dimethylmethanamine;1-phenylpropan-1-one
CID 174454319
dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium
CID 15311920
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
2-[2-(dimethylamino)ethylsulfanyl]-1-phenylethanone
CID 59233390
1-phenyl(111C)propan-1-one
CID 11159350
2-[3-(diethylamino)propylsulfanyl]-1-phenylethanone
CID 59233394
phenacyl N,N-diphenylcarbamodithioate
CID 86113717
2-[ethyl-(2-phenacylsulfanylacetyl)amino]acetic acid
CID 119206349
N-methyl-N-phenacylacetamide
CID 15482185

Frequently Asked Questions

What is the IUPAC name of phenacyl N-ethyl-N-methylcarbamimidothioate?
The IUPAC name of phenacyl N-ethyl-N-methylcarbamimidothioate (CID 144986301) is phenacyl N-ethyl-N-methylcarbamimidothioate.
What is the SMILES notation for phenacyl N-ethyl-N-methylcarbamimidothioate?
The canonical SMILES for phenacyl N-ethyl-N-methylcarbamimidothioate is [H]/N=C(/SCC(=O)c1ccccc1)N(C)CC.
What is the InChIKey of phenacyl N-ethyl-N-methylcarbamimidothioate?
The InChIKey is IUQVFINELRRFDG-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-3-14(2)12(13)16-9-11(15)10-7-5-4-6-8-10/h4-8,13H,3,9H2,1-2H3/b13-12+.
What are the key properties of phenacyl N-ethyl-N-methylcarbamimidothioate?
phenacyl N-ethyl-N-methylcarbamimidothioate has a molecular weight of 236.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl N-ethyl-N-methylcarbamimidothioate is sourced from PubChem (CID 144986301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).