3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide

C14H21NOS — CID 83940971

IUPAC3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide
SMILESCCCOc1cc(C)c(CCC(N)=S)cc1C
InChIInChI=1S/C14H21NOS/c1-4-7-16-13-9-10(2)12(8-11(13)3)5-6-14(15)17/h8-9H,4-7H2,1-3H3,(H2,15,17)
InChIKeyPEMXFGLYDIQCKK-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.31
Rot. Bonds6

About 3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide

3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide (PubChem CID 83940971) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide.

Molecular Properties

Compound Name3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide
PubChem CID83940971
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide
SMILESCCCOc1cc(C)c(CCC(N)=S)cc1C
InChIInChI=1S/C14H21NOS/c1-4-7-16-13-9-10(2)12(8-11(13)3)5-6-14(15)17/h8-9H,4-7H2,1-3H3,(H2,15,17)
InChIKeyPEMXFGLYDIQCKK-UHFFFAOYSA-N
XLogP3.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4,5-trimethylphenoxy)propanethioamide
CID 82154229
6-(2,5-dimethyl-4-propoxyphenyl)hexan-3-amine
CID 83940981
4-(5-methyl-2-propoxyphenyl)butanethioamide
CID 83933530
4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide
CID 83923221
1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one
CID 83940970
ethyl 2-(2,5-dimethyl-4-propylphenoxy)acetate
CID 143220496
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
1-[4-(2,5-dimethyl-4-propoxyphenyl)butyl]piperazine
CID 83940966
ethyl 4-(4-ethoxy-2,5-dimethylphenyl)butanoate
CID 82350381
3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide
CID 83939838
3-(5-fluoro-2-methylphenoxy)propanethioamide
CID 102981847
3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide
CID 83939593

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide?
The IUPAC name of 3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide (CID 83940971) is 3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide.
What is the SMILES notation for 3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide?
The canonical SMILES for 3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide is CCCOc1cc(C)c(CCC(N)=S)cc1C.
What is the InChIKey of 3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide?
The InChIKey is PEMXFGLYDIQCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-7-16-13-9-10(2)12(8-11(13)3)5-6-14(15)17/h8-9H,4-7H2,1-3H3,(H2,15,17).
What are the key properties of 3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide?
3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide has a molecular weight of 251.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide is sourced from PubChem (CID 83940971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).