4-(4-ethoxyphenyl)-3-methylbutanethioamide

C13H19NOS — CID 83932215

IUPAC4-(4-ethoxyphenyl)-3-methylbutanethioamide
SMILESCCOc1ccc(CC(C)CC(N)=S)cc1
InChIInChI=1S/C13H19NOS/c1-3-15-12-6-4-11(5-7-12)8-10(2)9-13(14)16/h4-7,10H,3,8-9H2,1-2H3,(H2,14,16)
InChIKeyMIFRQJCBYJADKX-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.94
Rot. Bonds6

About 4-(4-ethoxyphenyl)-3-methylbutanethioamide

4-(4-ethoxyphenyl)-3-methylbutanethioamide (PubChem CID 83932215) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-methylbutanethioamide.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-methylbutanethioamide
PubChem CID83932215
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name4-(4-ethoxyphenyl)-3-methylbutanethioamide
SMILESCCOc1ccc(CC(C)CC(N)=S)cc1
InChIInChI=1S/C13H19NOS/c1-3-15-12-6-4-11(5-7-12)8-10(2)9-13(14)16/h4-7,10H,3,8-9H2,1-2H3,(H2,14,16)
InChIKeyMIFRQJCBYJADKX-UHFFFAOYSA-N
XLogP2.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.94
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-ethoxyphenyl)-3-methylbutan-1-ol
CID 112507798
1-(3-bromo-2-methylpropyl)-4-ethoxybenzene
CID 64671005
4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide
CID 83927199
3-(4-ethoxyphenyl)-N-ethyl-2-methylpropan-1-amine
CID 64666892
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
1-(2-bromopropyl)-4-ethoxybenzene
CID 82254885
4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide
CID 83938481
1-(4-ethoxyphenyl)butan-2-ol
CID 82161585
1-(4-ethoxyphenyl)butan-2-amine
CID 43566029
3-(4-ethoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 64664768
(2S)-2-(aminomethyl)-3-(4-ethoxyphenyl)propanamide
CID 29061664
2-(aminomethyl)-4-(4-ethoxyphenyl)-3-methylbutan-1-ol
CID 83932188

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-3-methylbutanethioamide?
The IUPAC name of 4-(4-ethoxyphenyl)-3-methylbutanethioamide (CID 83932215) is 4-(4-ethoxyphenyl)-3-methylbutanethioamide.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-methylbutanethioamide?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-methylbutanethioamide is CCOc1ccc(CC(C)CC(N)=S)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-methylbutanethioamide?
The InChIKey is MIFRQJCBYJADKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-3-15-12-6-4-11(5-7-12)8-10(2)9-13(14)16/h4-7,10H,3,8-9H2,1-2H3,(H2,14,16).
What are the key properties of 4-(4-ethoxyphenyl)-3-methylbutanethioamide?
4-(4-ethoxyphenyl)-3-methylbutanethioamide has a molecular weight of 237.37 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-methylbutanethioamide is sourced from PubChem (CID 83932215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).