3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide

C14H19NO3S — CID 53350098

IUPAC3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(Sc1ccccc1)C(OC)OC
InChIInChI=1S/C14H19NO3S/c1-4-10-15-13(16)12(14(17-2)18-3)19-11-8-6-5-7-9-11/h4-9,12,14H,1,10H2,2-3H3,(H,15,16)
InChIKeyURHMVFLTTZEOJF-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.07
Rot. Bonds8

About 3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide

3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide (PubChem CID 53350098) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide
PubChem CID53350098
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(Sc1ccccc1)C(OC)OC
InChIInChI=1S/C14H19NO3S/c1-4-10-15-13(16)12(14(17-2)18-3)19-11-8-6-5-7-9-11/h4-9,12,14H,1,10H2,2-3H3,(H,15,16)
InChIKeyURHMVFLTTZEOJF-UHFFFAOYSA-N
XLogP2.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide
CID 53348913
3-amino-2-methyl-3-phenyl-N-prop-2-enylpropanamide
CID 80551795
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
CID 18330840
2,3-dimethoxy-N,N'-bis(1-phenylethyl)butanediamide;2,3-dimethoxy-N,N'-bis(prop-2-enyl)butanediamide
CID 90979359
2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide
CID 79134025
2-[[(2S)-2-phenylsulfanylpropanoyl]amino]-N-prop-2-enylbenzamide
CID 34744685
[1,4-dioxo-3-(phenylcarbamoyloxy)-1,4-bis(prop-2-enylamino)butan-2-yl] N-phenylcarbamate
CID 18330839
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid
CID 82042816
(2R,3R)-2,3-bis(phenylmethoxy)-N,N'-bis(prop-2-enyl)butanediamide
CID 70218763
1-phenylethyl N-prop-2-enylcarbamate
CID 67912904

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide?
The IUPAC name of 3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide (CID 53350098) is 3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide?
The canonical SMILES for 3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide is C=CCNC(=O)C(Sc1ccccc1)C(OC)OC.
What is the InChIKey of 3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide?
The InChIKey is URHMVFLTTZEOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-10-15-13(16)12(14(17-2)18-3)19-11-8-6-5-7-9-11/h4-9,12,14H,1,10H2,2-3H3,(H,15,16).
What are the key properties of 3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide?
3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide has a molecular weight of 281.38 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 53350098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).