3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide

C11H15NO3S — CID 88780163

IUPAC3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide
SMILESCOc1ccc(CCC(=S)NO)cc1OC
InChIInChI=1S/C11H15NO3S/c1-14-9-5-3-8(7-10(9)15-2)4-6-11(16)12-13/h3,5,7,13H,4,6H2,1-2H3,(H,12,16)
InChIKeyHIYVQPKNCHVWQW-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.94
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide

3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide (PubChem CID 88780163) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide
PubChem CID88780163
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide
SMILESCOc1ccc(CCC(=S)NO)cc1OC
InChIInChI=1S/C11H15NO3S/c1-14-9-5-3-8(7-10(9)15-2)4-6-11(16)12-13/h3,5,7,13H,4,6H2,1-2H3,(H,12,16)
InChIKeyHIYVQPKNCHVWQW-UHFFFAOYSA-N
XLogP1.94
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
CID 18370867
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
methyl 3-(3,4-dimethoxyphenyl)propanimidate
CID 95445563
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 5715
4-[3-(3,4-dimethoxyphenyl)propanoylamino]-N-hydroxybenzamide
CID 44516409
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
formamido 3-(3,4-dimethoxyphenyl)propanoate
CID 175344538

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide (CID 88780163) is 3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide is COc1ccc(CCC(=S)NO)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide?
The InChIKey is HIYVQPKNCHVWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-14-9-5-3-8(7-10(9)15-2)4-6-11(16)12-13/h3,5,7,13H,4,6H2,1-2H3,(H,12,16).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide?
3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide has a molecular weight of 241.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide is sourced from PubChem (CID 88780163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).