4-(4-methoxy-2,6-dimethylphenyl)butanethioamide

C13H19NOS — CID 83940100

IUPAC4-(4-methoxy-2,6-dimethylphenyl)butanethioamide
SMILESCOc1cc(C)c(CCCC(N)=S)c(C)c1
InChIInChI=1S/C13H19NOS/c1-9-7-11(15-3)8-10(2)12(9)5-4-6-13(14)16/h7-8H,4-6H2,1-3H3,(H2,14,16)
InChIKeyQOERFYGQTJTPSN-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.92
Rot. Bonds5

About 4-(4-methoxy-2,6-dimethylphenyl)butanethioamide

4-(4-methoxy-2,6-dimethylphenyl)butanethioamide (PubChem CID 83940100) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-(4-methoxy-2,6-dimethylphenyl)butanethioamide.

Molecular Properties

Compound Name4-(4-methoxy-2,6-dimethylphenyl)butanethioamide
PubChem CID83940100
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name4-(4-methoxy-2,6-dimethylphenyl)butanethioamide
SMILESCOc1cc(C)c(CCCC(N)=S)c(C)c1
InChIInChI=1S/C13H19NOS/c1-9-7-11(15-3)8-10(2)12(9)5-4-6-13(14)16/h7-8H,4-6H2,1-3H3,(H2,14,16)
InChIKeyQOERFYGQTJTPSN-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.92
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

4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
CID 83940226
5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
CID 116927802
(4-methoxy-2,6-dimethylphenyl)methanamine
CID 82266532
4-(4-methoxy-2,6-dimethylphenyl)butanenitrile
CID 83940113
3-(4-methoxy-2,6-dimethylphenyl)butanethioamide
CID 83940097
2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene
CID 83940116
1-(4-methoxy-2,6-dimethylphenyl)butan-2-amine
CID 82255191
3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide
CID 83938122
4-(5-chloro-2-methoxyphenyl)butanethioamide
CID 83933152
4-(3-chloro-4-methoxyphenyl)butanethioamide
CID 83928516
4-amino-1-(4-methoxy-2,6-dimethylphenyl)heptan-3-ol
CID 83940153
4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide
CID 83926834

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2,6-dimethylphenyl)butanethioamide?
The IUPAC name of 4-(4-methoxy-2,6-dimethylphenyl)butanethioamide (CID 83940100) is 4-(4-methoxy-2,6-dimethylphenyl)butanethioamide.
What is the SMILES notation for 4-(4-methoxy-2,6-dimethylphenyl)butanethioamide?
The canonical SMILES for 4-(4-methoxy-2,6-dimethylphenyl)butanethioamide is COc1cc(C)c(CCCC(N)=S)c(C)c1.
What is the InChIKey of 4-(4-methoxy-2,6-dimethylphenyl)butanethioamide?
The InChIKey is QOERFYGQTJTPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-9-7-11(15-3)8-10(2)12(9)5-4-6-13(14)16/h7-8H,4-6H2,1-3H3,(H2,14,16).
What are the key properties of 4-(4-methoxy-2,6-dimethylphenyl)butanethioamide?
4-(4-methoxy-2,6-dimethylphenyl)butanethioamide has a molecular weight of 237.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,6-dimethylphenyl)butanethioamide is sourced from PubChem (CID 83940100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).