O-phenacyl N,N-dimethylcarbamothioate

C11H13NO2S — CID 88793573

IUPACO-phenacyl N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)OCC(=O)c1ccccc1
InChIInChI=1S/C11H13NO2S/c1-12(2)11(15)14-8-10(13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyBPUZATIAUXRZNM-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.73
Rot. Bonds3

About O-phenacyl N,N-dimethylcarbamothioate

O-phenacyl N,N-dimethylcarbamothioate (PubChem CID 88793573) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is O-phenacyl N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-phenacyl N,N-dimethylcarbamothioate
PubChem CID88793573
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC NameO-phenacyl N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)OCC(=O)c1ccccc1
InChIInChI=1S/C11H13NO2S/c1-12(2)11(15)14-8-10(13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyBPUZATIAUXRZNM-UHFFFAOYSA-N
XLogP1.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenacyloxy-1-phenylethanone
CID 12781821
phenacyl 3-(dimethylamino)benzoate
CID 624872
phenacyl 2-propylpentanoate
CID 3018234
phenacyl 2,2-diphenylacetate
CID 597416
N,N-dimethylmethanamine;1-phenylpropan-1-one
CID 174454319
phenacyl 4-aminobenzoate
CID 781350
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
phenacyl tetradecanoate
CID 15920280
methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate
CID 11077363
(E)-3-phenacyloxy-2-phenylbut-2-enenitrile
CID 6393671
phenacyl octadecanoate
CID 14178755
(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid
CID 15736548

Frequently Asked Questions

What is the IUPAC name of O-phenacyl N,N-dimethylcarbamothioate?
The IUPAC name of O-phenacyl N,N-dimethylcarbamothioate (CID 88793573) is O-phenacyl N,N-dimethylcarbamothioate.
What is the SMILES notation for O-phenacyl N,N-dimethylcarbamothioate?
The canonical SMILES for O-phenacyl N,N-dimethylcarbamothioate is CN(C)C(=S)OCC(=O)c1ccccc1.
What is the InChIKey of O-phenacyl N,N-dimethylcarbamothioate?
The InChIKey is BPUZATIAUXRZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-12(2)11(15)14-8-10(13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of O-phenacyl N,N-dimethylcarbamothioate?
O-phenacyl N,N-dimethylcarbamothioate has a molecular weight of 223.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenacyl N,N-dimethylcarbamothioate is sourced from PubChem (CID 88793573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).