3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide

C15H23NOS — CID 83940351

IUPAC3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
SMILESCCCOc1cc(C)c(C(C)CC(N)=S)c(C)c1
InChIInChI=1S/C15H23NOS/c1-5-6-17-13-7-10(2)15(11(3)8-13)12(4)9-14(16)18/h7-8,12H,5-6,9H2,1-4H3,(H2,16,18)
InChIKeyBOWPHAAUTAFOCB-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.87
Rot. Bonds6

About 3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide

3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide (PubChem CID 83940351) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide.

Molecular Properties

Compound Name3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
PubChem CID83940351
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
SMILESCCCOc1cc(C)c(C(C)CC(N)=S)c(C)c1
InChIInChI=1S/C15H23NOS/c1-5-6-17-13-7-10(2)15(11(3)8-13)12(4)9-14(16)18/h7-8,12H,5-6,9H2,1-4H3,(H2,16,18)
InChIKeyBOWPHAAUTAFOCB-UHFFFAOYSA-N
XLogP3.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.87
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-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
CID 83940223
3-(4-methoxy-2,6-dimethylphenyl)butanethioamide
CID 83940097
4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide
CID 83940355
3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide
CID 83923458
6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol
CID 83940420
2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol
CID 83940421
5-amino-2-(2,6-dimethyl-4-propoxyphenyl)octan-4-ol
CID 83940411
2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol
CID 164895267
3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide
CID 83939593
3-(4-ethoxy-2,6-dimethylphenyl)butanoic acid
CID 83958958
4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide
CID 83940733
3-(4-propoxyphenoxy)pentanethioamide
CID 43368833

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide?
The IUPAC name of 3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide (CID 83940351) is 3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide.
What is the SMILES notation for 3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide?
The canonical SMILES for 3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide is CCCOc1cc(C)c(C(C)CC(N)=S)c(C)c1.
What is the InChIKey of 3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide?
The InChIKey is BOWPHAAUTAFOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-5-6-17-13-7-10(2)15(11(3)8-13)12(4)9-14(16)18/h7-8,12H,5-6,9H2,1-4H3,(H2,16,18).
What are the key properties of 3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide?
3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide has a molecular weight of 265.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide is sourced from PubChem (CID 83940351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).