5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide

C16H24BrNOS — CID 115401860

IUPAC5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide
SMILESCC(C)c1cc(Br)ccc1OCCCC(C)(C)C(N)=S
InChIInChI=1S/C16H24BrNOS/c1-11(2)13-10-12(17)6-7-14(13)19-9-5-8-16(3,4)15(18)20/h6-7,10-11H,5,8-9H2,1-4H3,(H2,18,20)
InChIKeyWDTRZSPDVVRJQL-UHFFFAOYSA-N
MW358.35 g/mol
LogP5.04
Rot. Bonds7

About 5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide

5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide (PubChem CID 115401860) has the molecular formula C16H24BrNOS and a molecular weight of 358.35 g/mol. Its IUPAC name is 5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide.

Molecular Properties

Compound Name5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide
PubChem CID115401860
Molecular FormulaC16H24BrNOS
Molecular Weight358.35 g/mol
Exact Mass357.08
IUPAC Name5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide
SMILESCC(C)c1cc(Br)ccc1OCCCC(C)(C)C(N)=S
InChIInChI=1S/C16H24BrNOS/c1-11(2)13-10-12(17)6-7-14(13)19-9-5-8-16(3,4)15(18)20/h6-7,10-11H,5,8-9H2,1-4H3,(H2,18,20)
InChIKeyWDTRZSPDVVRJQL-UHFFFAOYSA-N
XLogP5.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.35
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromo-2-propan-2-ylphenoxy)propanamide
CID 115401946
4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
CID 115401745
6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one
CID 113302989
tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate
CID 116659255
methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
CID 113302849
(1R)-1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethanol
CID 78996570
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812
2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide
CID 65259553
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
CID 115402776
3-(4-bromo-2-propan-2-ylphenoxy)-N,N-dimethylpropanamide
CID 115402117
5-(4-bromo-2-methylphenoxy)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063274

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide?
The IUPAC name of 5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide (CID 115401860) is 5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide.
What is the SMILES notation for 5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide?
The canonical SMILES for 5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide is CC(C)c1cc(Br)ccc1OCCCC(C)(C)C(N)=S.
What is the InChIKey of 5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide?
The InChIKey is WDTRZSPDVVRJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNOS/c1-11(2)13-10-12(17)6-7-14(13)19-9-5-8-16(3,4)15(18)20/h6-7,10-11H,5,8-9H2,1-4H3,(H2,18,20).
What are the key properties of 5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide?
5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide has a molecular weight of 358.35 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide is sourced from PubChem (CID 115401860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).