N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide

C11H13NO2S — CID 91398568

IUPACN,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide
SMILESCN(C)C(=O)CC(=O)c1cccc(S)c1
InChIInChI=1S/C11H13NO2S/c1-12(2)11(14)7-10(13)8-4-3-5-9(15)6-8/h3-6,15H,7H2,1-2H3
InChIKeyCLQDBGAMHCGCPS-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.64
Rot. Bonds3

About N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide

N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide (PubChem CID 91398568) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide
PubChem CID91398568
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC NameN,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide
SMILESCN(C)C(=O)CC(=O)c1cccc(S)c1
InChIInChI=1S/C11H13NO2S/c1-12(2)11(14)7-10(13)8-4-3-5-9(15)6-8/h3-6,15H,7H2,1-2H3
InChIKeyCLQDBGAMHCGCPS-UHFFFAOYSA-N
XLogP1.64
TPSA37.38 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 ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-(methylamino)-2-oxoethyl]-3-sulfanylbenzamide
CID 107022686
N-[2-(diethylamino)-2-oxoethyl]-3-sulfanylbenzamide
CID 107034454
N-methyl-N-prop-2-enyl-3-sulfanylbenzamide
CID 107033477
N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide
CID 107034867
methoxymethane;3-sulfanylbenzoic acid
CID 21139471
3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol
CID 170288116
N,N-dimethyl-3-oxo-3-pyrimidin-5-ylpropanamide
CID 22925094
N-cyclopropyl-N-ethyl-3-sulfanylbenzamide
CID 107022345
N-(1,3-dihydroxypropan-2-yl)-3-sulfanylbenzamide
CID 107031183
N-(2-methoxypropyl)-3-sulfanylbenzamide
CID 107036660
N-decyl-3-sulfanylbenzamide
CID 107032454
N-(3,5-dimethylphenyl)-3-sulfanylbenzamide
CID 107021223

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide?
The IUPAC name of N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide (CID 91398568) is N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide.
What is the SMILES notation for N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide?
The canonical SMILES for N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide is CN(C)C(=O)CC(=O)c1cccc(S)c1.
What is the InChIKey of N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide?
The InChIKey is CLQDBGAMHCGCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-12(2)11(14)7-10(13)8-4-3-5-9(15)6-8/h3-6,15H,7H2,1-2H3.
What are the key properties of N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide?
N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide has a molecular weight of 223.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide is sourced from PubChem (CID 91398568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).