3-(4-phenoxyphenyl)butanethioamide

C16H17NOS — CID 83938971

IUPAC3-(4-phenoxyphenyl)butanethioamide
SMILESCC(CC(N)=S)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H17NOS/c1-12(11-16(17)19)13-7-9-15(10-8-13)18-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,17,19)
InChIKeyFVICUBJRICYBLI-UHFFFAOYSA-N
MW271.38 g/mol
LogP4.26
Rot. Bonds5

About 3-(4-phenoxyphenyl)butanethioamide

3-(4-phenoxyphenyl)butanethioamide (PubChem CID 83938971) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)butanethioamide.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)butanethioamide
PubChem CID83938971
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name3-(4-phenoxyphenyl)butanethioamide
SMILESCC(CC(N)=S)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H17NOS/c1-12(11-16(17)19)13-7-9-15(10-8-13)18-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,17,19)
InChIKeyFVICUBJRICYBLI-UHFFFAOYSA-N
XLogP4.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
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

3-(4-phenylmethoxyphenyl)butanethioamide
CID 83932935
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
2-methyl-3-(4-phenoxyphenyl)butanethioamide
CID 83938972
2-(4-phenoxyphenyl)propan-1-amine
CID 16736129
3-(4-propan-2-ylphenyl)butanethioamide
CID 83939082
2-amino-5-(4-phenoxyphenyl)hexan-3-ol
CID 83939023
1-(4-phenoxyphenyl)ethanol;hydrochloride
CID 67663526
(1R,2R)-1-fluoro-1-(4-phenoxyphenyl)propan-2-ol
CID 122372141
3-(4-propylsulfanylphenyl)butanethioamide
CID 83935728
1-(1-chloroethyl)-4-phenoxybenzene
CID 18342950
(3-carbamoylphenyl) 3-phenylbutanoate
CID 87014037
2-amino-2-(4-phenoxyphenyl)ethanethiol
CID 116830487

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)butanethioamide?
The IUPAC name of 3-(4-phenoxyphenyl)butanethioamide (CID 83938971) is 3-(4-phenoxyphenyl)butanethioamide.
What is the SMILES notation for 3-(4-phenoxyphenyl)butanethioamide?
The canonical SMILES for 3-(4-phenoxyphenyl)butanethioamide is CC(CC(N)=S)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenoxyphenyl)butanethioamide?
The InChIKey is FVICUBJRICYBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-12(11-16(17)19)13-7-9-15(10-8-13)18-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,17,19).
What are the key properties of 3-(4-phenoxyphenyl)butanethioamide?
3-(4-phenoxyphenyl)butanethioamide has a molecular weight of 271.38 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)butanethioamide is sourced from PubChem (CID 83938971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).