3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide

C17H27NOS — CID 83939593

IUPAC3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide
SMILESCCCOc1cc(C)c(CC(C)CC(N)=S)c(C)c1C
InChIInChI=1S/C17H27NOS/c1-6-7-19-16-10-12(3)15(13(4)14(16)5)8-11(2)9-17(18)20/h10-11H,6-9H2,1-5H3,(H2,18,20)
InChIKeyMPCXUXQBYCBZSG-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.26
Rot. Bonds7

About 3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide

3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide (PubChem CID 83939593) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide.

Molecular Properties

Compound Name3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide
PubChem CID83939593
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide
SMILESCCCOc1cc(C)c(CC(C)CC(N)=S)c(C)c1C
InChIInChI=1S/C17H27NOS/c1-6-7-19-16-10-12(3)15(13(4)14(16)5)8-11(2)9-17(18)20/h10-11H,6-9H2,1-5H3,(H2,18,20)
InChIKeyMPCXUXQBYCBZSG-UHFFFAOYSA-N
XLogP4.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.26
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-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide
CID 83940355
4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide
CID 83940733
4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide
CID 83937886
4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide
CID 83944175
4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide
CID 83938481
5-(2,3,6-trimethyl-4-propoxyphenyl)pentan-2-amine
CID 83939600
3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
CID 83940351
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide
CID 83938004
2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine
CID 83939555
triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium
CID 86735910
1,2,3,4-tetramethyl-5-propoxybenzene
CID 143028127
3-(4-methoxy-2,3,6-trimethylphenyl)-2-methylpropan-1-amine
CID 116924769

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide?
The IUPAC name of 3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide (CID 83939593) is 3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide.
What is the SMILES notation for 3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide?
The canonical SMILES for 3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide is CCCOc1cc(C)c(CC(C)CC(N)=S)c(C)c1C.
What is the InChIKey of 3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide?
The InChIKey is MPCXUXQBYCBZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-6-7-19-16-10-12(3)15(13(4)14(16)5)8-11(2)9-17(18)20/h10-11H,6-9H2,1-5H3,(H2,18,20).
What are the key properties of 3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide?
3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide has a molecular weight of 293.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide is sourced from PubChem (CID 83939593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).