2-methyl-3-(4-phenoxyphenyl)butanethioamide

C17H19NOS — CID 83938972

IUPAC2-methyl-3-(4-phenoxyphenyl)butanethioamide
SMILESCC(C(N)=S)C(C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H19NOS/c1-12(13(2)17(18)20)14-8-10-16(11-9-14)19-15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,18,20)
InChIKeyWGNBJVSRUBAVBF-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.50
Rot. Bonds5

About 2-methyl-3-(4-phenoxyphenyl)butanethioamide

2-methyl-3-(4-phenoxyphenyl)butanethioamide (PubChem CID 83938972) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-methyl-3-(4-phenoxyphenyl)butanethioamide.

Molecular Properties

Compound Name2-methyl-3-(4-phenoxyphenyl)butanethioamide
PubChem CID83938972
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-methyl-3-(4-phenoxyphenyl)butanethioamide
SMILESCC(C(N)=S)C(C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H19NOS/c1-12(13(2)17(18)20)14-8-10-16(11-9-14)19-15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,18,20)
InChIKeyWGNBJVSRUBAVBF-UHFFFAOYSA-N
XLogP4.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.50
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-phenoxyphenyl)butanethioamide
CID 83938971
3-(4-hydroxyphenyl)-2-methylbutanethioamide
CID 83930398
1-(4-phenoxyphenyl)ethanol;hydrochloride
CID 67663526
(1R,2R)-1-fluoro-1-(4-phenoxyphenyl)propan-2-ol
CID 122372141
1-(1-chloroethyl)-4-phenoxybenzene
CID 18342950
2-(4-phenoxyphenyl)propan-1-amine
CID 16736129
2-(4-phenoxyphenyl)propanoic acid
CID 527817
(1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride
CID 171263705
(1S)-N-methyl-1-(4-phenoxyphenyl)ethanamine
CID 67664030
1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
CID 59819110
(2S)-2-methoxy-2-(4-phenoxyphenyl)acetic acid
CID 129384207
(3R)-2-methyl-3-phenylbutanamide
CID 140836270

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-phenoxyphenyl)butanethioamide?
The IUPAC name of 2-methyl-3-(4-phenoxyphenyl)butanethioamide (CID 83938972) is 2-methyl-3-(4-phenoxyphenyl)butanethioamide.
What is the SMILES notation for 2-methyl-3-(4-phenoxyphenyl)butanethioamide?
The canonical SMILES for 2-methyl-3-(4-phenoxyphenyl)butanethioamide is CC(C(N)=S)C(C)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-methyl-3-(4-phenoxyphenyl)butanethioamide?
The InChIKey is WGNBJVSRUBAVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12(13(2)17(18)20)14-8-10-16(11-9-14)19-15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,18,20).
What are the key properties of 2-methyl-3-(4-phenoxyphenyl)butanethioamide?
2-methyl-3-(4-phenoxyphenyl)butanethioamide has a molecular weight of 285.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-phenoxyphenyl)butanethioamide is sourced from PubChem (CID 83938972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).