S-[3-(methylcarbamoyl)phenyl] propanethioate

C11H13NO2S — CID 20741719

IUPACS-[3-(methylcarbamoyl)phenyl] propanethioate
SMILESCCC(=O)Sc1cccc(C(=O)NC)c1
InChIInChI=1S/C11H13NO2S/c1-3-10(13)15-9-6-4-5-8(7-9)11(14)12-2/h4-7H,3H2,1-2H3,(H,12,14)
InChIKeyXYHZIIQOTYJFTM-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.07
Rot. Bonds3

About S-[3-(methylcarbamoyl)phenyl] propanethioate

S-[3-(methylcarbamoyl)phenyl] propanethioate (PubChem CID 20741719) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is S-[3-(methylcarbamoyl)phenyl] propanethioate.

Molecular Properties

Compound NameS-[3-(methylcarbamoyl)phenyl] propanethioate
PubChem CID20741719
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC NameS-[3-(methylcarbamoyl)phenyl] propanethioate
SMILESCCC(=O)Sc1cccc(C(=O)NC)c1
InChIInChI=1S/C11H13NO2S/c1-3-10(13)15-9-6-4-5-8(7-9)11(14)12-2/h4-7H,3H2,1-2H3,(H,12,14)
InChIKeyXYHZIIQOTYJFTM-UHFFFAOYSA-N
XLogP2.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-methylbenzamide
CID 59115297
1-N-methyl-3-N-propylbenzene-1,3-dicarboxamide
CID 69320035
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215
N-methyl-3-(octylamino)benzamide
CID 43130223
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429
N-methylbenzamide
CID 11954
but-3-ynyl 3-(methylcarbamoyl)benzoate
CID 71988249
N-methyl-3-nitrosobenzamide
CID 89195541
3-N-(2-ethyl-2-hydroxybutyl)-1-N-methylbenzene-1,3-dicarboxamide
CID 111483358
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
N-methyl-3-(propanoylcarbamothioylamino)benzamide
CID 17233204

Frequently Asked Questions

What is the IUPAC name of S-[3-(methylcarbamoyl)phenyl] propanethioate?
The IUPAC name of S-[3-(methylcarbamoyl)phenyl] propanethioate (CID 20741719) is S-[3-(methylcarbamoyl)phenyl] propanethioate.
What is the SMILES notation for S-[3-(methylcarbamoyl)phenyl] propanethioate?
The canonical SMILES for S-[3-(methylcarbamoyl)phenyl] propanethioate is CCC(=O)Sc1cccc(C(=O)NC)c1.
What is the InChIKey of S-[3-(methylcarbamoyl)phenyl] propanethioate?
The InChIKey is XYHZIIQOTYJFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-3-10(13)15-9-6-4-5-8(7-9)11(14)12-2/h4-7H,3H2,1-2H3,(H,12,14).
What are the key properties of S-[3-(methylcarbamoyl)phenyl] propanethioate?
S-[3-(methylcarbamoyl)phenyl] propanethioate has a molecular weight of 223.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(methylcarbamoyl)phenyl] propanethioate is sourced from PubChem (CID 20741719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).