3-(4-methoxy-2,6-dimethylphenyl)butanethioamide

C13H19NOS — CID 83940097

IUPAC3-(4-methoxy-2,6-dimethylphenyl)butanethioamide
SMILESCOc1cc(C)c(C(C)CC(N)=S)c(C)c1
InChIInChI=1S/C13H19NOS/c1-8-5-11(15-4)6-9(2)13(8)10(3)7-12(14)16/h5-6,10H,7H2,1-4H3,(H2,14,16)
InChIKeyPRJHAOFPTPGXNH-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.09
Rot. Bonds4

About 3-(4-methoxy-2,6-dimethylphenyl)butanethioamide

3-(4-methoxy-2,6-dimethylphenyl)butanethioamide (PubChem CID 83940097) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-(4-methoxy-2,6-dimethylphenyl)butanethioamide.

Molecular Properties

Compound Name3-(4-methoxy-2,6-dimethylphenyl)butanethioamide
PubChem CID83940097
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-(4-methoxy-2,6-dimethylphenyl)butanethioamide
SMILESCOc1cc(C)c(C(C)CC(N)=S)c(C)c1
InChIInChI=1S/C13H19NOS/c1-8-5-11(15-4)6-9(2)13(8)10(3)7-12(14)16/h5-6,10H,7H2,1-4H3,(H2,14,16)
InChIKeyPRJHAOFPTPGXNH-UHFFFAOYSA-N
XLogP3.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.09
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-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
CID 83940351
3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide
CID 83923458
2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene
CID 83940053
5-methoxy-1,3-dimethyl-2-pent-4-en-2-ylbenzene
CID 83940128
4-(4-methoxy-2,6-dimethylphenyl)butanethioamide
CID 83940100
1-(4-methoxy-2,6-dimethylphenyl)-3-methylbutan-1-amine
CID 82048906
5-methoxy-3-methyl-2-propan-2-ylphenol
CID 90394378
2-[2-(4-methoxy-2,6-dimethylphenyl)propyl]-3-methyloxirane
CID 83940144
1-(2,4-dimethoxy-6-methylphenyl)-1-N-methylpentane-1,4-diamine
CID 116949911
(2S,3R)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-4-methylpentanoic acid
CID 40558826
2-(1-hydroxyethyl)-5-methoxy-3-methylphenol
CID 178064841

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,6-dimethylphenyl)butanethioamide?
The IUPAC name of 3-(4-methoxy-2,6-dimethylphenyl)butanethioamide (CID 83940097) is 3-(4-methoxy-2,6-dimethylphenyl)butanethioamide.
What is the SMILES notation for 3-(4-methoxy-2,6-dimethylphenyl)butanethioamide?
The canonical SMILES for 3-(4-methoxy-2,6-dimethylphenyl)butanethioamide is COc1cc(C)c(C(C)CC(N)=S)c(C)c1.
What is the InChIKey of 3-(4-methoxy-2,6-dimethylphenyl)butanethioamide?
The InChIKey is PRJHAOFPTPGXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-8-5-11(15-4)6-9(2)13(8)10(3)7-12(14)16/h5-6,10H,7H2,1-4H3,(H2,14,16).
What are the key properties of 3-(4-methoxy-2,6-dimethylphenyl)butanethioamide?
3-(4-methoxy-2,6-dimethylphenyl)butanethioamide has a molecular weight of 237.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,6-dimethylphenyl)butanethioamide is sourced from PubChem (CID 83940097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).