4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide

C15H23NO2S — CID 83938481

IUPAC4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide
SMILESCCCOc1ccc(CC(C)CC(N)=S)cc1OC
InChIInChI=1S/C15H23NO2S/c1-4-7-18-13-6-5-12(10-14(13)17-3)8-11(2)9-15(16)19/h5-6,10-11H,4,7-9H2,1-3H3,(H2,16,19)
InChIKeyMAPISBXLKRNXBY-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.34
Rot. Bonds8

About 4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide

4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide (PubChem CID 83938481) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide.

Molecular Properties

Compound Name4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide
PubChem CID83938481
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide
SMILESCCCOc1ccc(CC(C)CC(N)=S)cc1OC
InChIInChI=1S/C15H23NO2S/c1-4-7-18-13-6-5-12(10-14(13)17-3)8-11(2)9-15(16)19/h5-6,10-11H,4,7-9H2,1-3H3,(H2,16,19)
InChIKeyMAPISBXLKRNXBY-UHFFFAOYSA-N
XLogP3.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dipropoxyphenyl)-4-methylpentan-2-one
CID 83931996
4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide
CID 83944175
3-(4-ethyl-2-methoxyphenoxy)propanethioamide
CID 107664967
O-[(3-methoxy-4-propoxyphenyl)methyl]hydroxylamine
CID 71207187
3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide
CID 83939593
3-[4-(2-aminopropyl)-2-methoxyphenoxy]propanamide
CID 60906561
N-[(2S)-butan-2-yl]-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 2220291
4-(4-ethoxyphenyl)-3-methylbutanethioamide
CID 83932215
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182
4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide
CID 83940355
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
[(2R)-1-amino-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 2600269

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide?
The IUPAC name of 4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide (CID 83938481) is 4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide.
What is the SMILES notation for 4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide?
The canonical SMILES for 4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide is CCCOc1ccc(CC(C)CC(N)=S)cc1OC.
What is the InChIKey of 4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide?
The InChIKey is MAPISBXLKRNXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-7-18-13-6-5-12(10-14(13)17-3)8-11(2)9-15(16)19/h5-6,10-11H,4,7-9H2,1-3H3,(H2,16,19).
What are the key properties of 4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide?
4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide has a molecular weight of 281.42 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide is sourced from PubChem (CID 83938481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).