3-(2-bromo-4-methylphenoxy)pentanethioamide

C12H16BrNOS — CID 43368801

IUPAC3-(2-bromo-4-methylphenoxy)pentanethioamide
SMILESCCC(CC(N)=S)Oc1ccc(C)cc1Br
InChIInChI=1S/C12H16BrNOS/c1-3-9(7-12(14)16)15-11-5-4-8(2)6-10(11)13/h4-6,9H,3,7H2,1-2H3,(H2,14,16)
InChIKeyHKOADACWVRDHLP-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.59
Rot. Bonds5

About 3-(2-bromo-4-methylphenoxy)pentanethioamide

3-(2-bromo-4-methylphenoxy)pentanethioamide (PubChem CID 43368801) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)pentanethioamide.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)pentanethioamide
PubChem CID43368801
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name3-(2-bromo-4-methylphenoxy)pentanethioamide
SMILESCCC(CC(N)=S)Oc1ccc(C)cc1Br
InChIInChI=1S/C12H16BrNOS/c1-3-9(7-12(14)16)15-11-5-4-8(2)6-10(11)13/h4-6,9H,3,7H2,1-2H3,(H2,14,16)
InChIKeyHKOADACWVRDHLP-UHFFFAOYSA-N
XLogP3.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.59
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-(2-bromo-4-fluorophenoxy)pentanethioamide
CID 43368657
3-(4-methylphenoxy)pentanethioamide
CID 43368539
3-(2-bromo-4-methylphenoxy)pentanenitrile
CID 43368073
3-(2,5-dichlorophenoxy)pentanethioamide
CID 43175286
3-(2-bromo-4-methylphenoxy)propanethioamide
CID 28602618
3-(2-bromo-4-fluorophenoxy)-N'-hydroxypentanimidamide
CID 43368616
3-(2-bromo-4-methylphenyl)butanethioamide
CID 83924459
ethyl 2-(2-bromo-4-methylphenoxy)-2-fluoroacetate
CID 79357029
5-bromo-2-pentan-3-yloxybenzenecarbothioamide
CID 83145045
4-[1-(2-bromo-4-methylphenoxy)ethyl]aniline
CID 61262605
4-(2-bromo-4-methylphenoxy)pentan-2-one
CID 64699329
3-(2-methoxy-4-methylphenoxy)pentanimidamide
CID 43368449

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenoxy)pentanethioamide?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)pentanethioamide (CID 43368801) is 3-(2-bromo-4-methylphenoxy)pentanethioamide.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)pentanethioamide?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)pentanethioamide is CCC(CC(N)=S)Oc1ccc(C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)pentanethioamide?
The InChIKey is HKOADACWVRDHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-3-9(7-12(14)16)15-11-5-4-8(2)6-10(11)13/h4-6,9H,3,7H2,1-2H3,(H2,14,16).
What are the key properties of 3-(2-bromo-4-methylphenoxy)pentanethioamide?
3-(2-bromo-4-methylphenoxy)pentanethioamide has a molecular weight of 302.24 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenoxy)pentanethioamide is sourced from PubChem (CID 43368801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).