3-(4-propoxyphenoxy)pentanethioamide

C14H21NO2S — CID 43368833

IUPAC3-(4-propoxyphenoxy)pentanethioamide
SMILESCCCOc1ccc(OC(CC)CC(N)=S)cc1
InChIInChI=1S/C14H21NO2S/c1-3-9-16-12-5-7-13(8-6-12)17-11(4-2)10-14(15)18/h5-8,11H,3-4,9-10H2,1-2H3,(H2,15,18)
InChIKeyCEXAANFRAOQCBA-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.31
Rot. Bonds8

About 3-(4-propoxyphenoxy)pentanethioamide

3-(4-propoxyphenoxy)pentanethioamide (PubChem CID 43368833) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-(4-propoxyphenoxy)pentanethioamide.

Molecular Properties

Compound Name3-(4-propoxyphenoxy)pentanethioamide
PubChem CID43368833
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-(4-propoxyphenoxy)pentanethioamide
SMILESCCCOc1ccc(OC(CC)CC(N)=S)cc1
InChIInChI=1S/C14H21NO2S/c1-3-9-16-12-5-7-13(8-6-12)17-11(4-2)10-14(15)18/h5-8,11H,3-4,9-10H2,1-2H3,(H2,15,18)
InChIKeyCEXAANFRAOQCBA-UHFFFAOYSA-N
XLogP3.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.31
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

3-(4-methylphenoxy)pentanethioamide
CID 43368539
3-(4-propoxyphenoxy)pentanimidamide
CID 43368840
1-butoxy-4-pentan-3-yloxybenzene
CID 90865394
2-(4-propoxyphenoxy)-N-propylbutan-1-amine
CID 55076769
3-(3-tert-butylphenoxy)pentanethioamide
CID 43368943
1-propan-2-yloxy-4-propoxybenzene
CID 57276091
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
1-(2-bromoethoxy)-4-pentan-3-yloxybenzene
CID 15239123
2-[4-(2-propoxyethoxy)phenyl]ethanethioamide
CID 43291468
O-ethyl 4-propoxybenzenecarbothioate
CID 131848958
3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
CID 83940351
3-(2,5-dichlorophenoxy)pentanethioamide
CID 43175286

Frequently Asked Questions

What is the IUPAC name of 3-(4-propoxyphenoxy)pentanethioamide?
The IUPAC name of 3-(4-propoxyphenoxy)pentanethioamide (CID 43368833) is 3-(4-propoxyphenoxy)pentanethioamide.
What is the SMILES notation for 3-(4-propoxyphenoxy)pentanethioamide?
The canonical SMILES for 3-(4-propoxyphenoxy)pentanethioamide is CCCOc1ccc(OC(CC)CC(N)=S)cc1.
What is the InChIKey of 3-(4-propoxyphenoxy)pentanethioamide?
The InChIKey is CEXAANFRAOQCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-9-16-12-5-7-13(8-6-12)17-11(4-2)10-14(15)18/h5-8,11H,3-4,9-10H2,1-2H3,(H2,15,18).
What are the key properties of 3-(4-propoxyphenoxy)pentanethioamide?
3-(4-propoxyphenoxy)pentanethioamide has a molecular weight of 267.39 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propoxyphenoxy)pentanethioamide is sourced from PubChem (CID 43368833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).