3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide

C16H25NOS — CID 83934342

IUPAC3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide
SMILESCCOc1ccc(C(C)CC(N)=S)cc1C(C)(C)C
InChIInChI=1S/C16H25NOS/c1-6-18-14-8-7-12(11(2)9-15(17)19)10-13(14)16(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H2,17,19)
InChIKeyHHUMYWJAUDCRBP-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.16
Rot. Bonds5

About 3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide

3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide (PubChem CID 83934342) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide.

Molecular Properties

Compound Name3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide
PubChem CID83934342
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide
SMILESCCOc1ccc(C(C)CC(N)=S)cc1C(C)(C)C
InChIInChI=1S/C16H25NOS/c1-6-18-14-8-7-12(11(2)9-15(17)19)10-13(14)16(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H2,17,19)
InChIKeyHHUMYWJAUDCRBP-UHFFFAOYSA-N
XLogP4.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.16
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

1-amino-4-(3-tert-butyl-4-ethoxyphenyl)pentan-2-ol
CID 83934400
1-(3-tert-butyl-4-ethoxyphenyl)ethanamine
CID 5123257
2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83934352
3-(4,5-diethoxy-2-fluorophenyl)butanethioamide
CID 83923104
3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide
CID 83940846
2-tert-butyl-4-[(Z)-hept-4-en-2-yl]-1-methoxybenzene
CID 83936789
2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene
CID 83934452
3-(4-propan-2-ylphenyl)butanethioamide
CID 83939082
3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
CID 83940223
1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]propan-1-amine
CID 82263941
4-amino-1-(3-tert-butyl-4-ethoxyphenyl)pentan-3-ol
CID 83934397
1-(3-tert-butyl-4-ethoxyphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol
CID 82263878

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide?
The IUPAC name of 3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide (CID 83934342) is 3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide.
What is the SMILES notation for 3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide?
The canonical SMILES for 3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide is CCOc1ccc(C(C)CC(N)=S)cc1C(C)(C)C.
What is the InChIKey of 3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide?
The InChIKey is HHUMYWJAUDCRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-6-18-14-8-7-12(11(2)9-15(17)19)10-13(14)16(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H2,17,19).
What are the key properties of 3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide?
3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide has a molecular weight of 279.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide is sourced from PubChem (CID 83934342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).