2-(5-bromo-2-methylphenoxy)propanethioamide

C10H12BrNOS — CID 107283881

IUPAC2-(5-bromo-2-methylphenoxy)propanethioamide
SMILESCc1ccc(Br)cc1OC(C)C(N)=S
InChIInChI=1S/C10H12BrNOS/c1-6-3-4-8(11)5-9(6)13-7(2)10(12)14/h3-5,7H,1-2H3,(H2,12,14)
InChIKeyZCEWJAYSCZTXAA-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.81
Rot. Bonds3

About 2-(5-bromo-2-methylphenoxy)propanethioamide

2-(5-bromo-2-methylphenoxy)propanethioamide (PubChem CID 107283881) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenoxy)propanethioamide.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenoxy)propanethioamide
PubChem CID107283881
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name2-(5-bromo-2-methylphenoxy)propanethioamide
SMILESCc1ccc(Br)cc1OC(C)C(N)=S
InChIInChI=1S/C10H12BrNOS/c1-6-3-4-8(11)5-9(6)13-7(2)10(12)14/h3-5,7H,1-2H3,(H2,12,14)
InChIKeyZCEWJAYSCZTXAA-UHFFFAOYSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.81
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

2-(4-bromo-2-methylphenoxy)propanethioamide
CID 63216923
O-(5-bromo-2-methylphenyl) carbamothioate
CID 154518622
4-bromo-2-(difluoromethoxy)-1-methylbenzene
CID 45158712
4-bromo-2-butan-2-yloxy-1-methylbenzene
CID 103693573
2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid
CID 107283135
2-(5-bromo-2-methylphenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 107285078
ethyl 2-(5-bromo-2-methylphenoxy)-2-fluoroacetate
CID 107283157
5-(5-bromo-2-methylphenoxy)pentanethioamide
CID 107283880
3-[1-(5-bromo-2-methylphenoxy)ethyl]aniline
CID 107283479
2-(5-bromo-2-fluorophenoxy)propanamide
CID 115918546
(2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate
CID 40736842
1-(5-bromo-2-methylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine
CID 107283434

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenoxy)propanethioamide?
The IUPAC name of 2-(5-bromo-2-methylphenoxy)propanethioamide (CID 107283881) is 2-(5-bromo-2-methylphenoxy)propanethioamide.
What is the SMILES notation for 2-(5-bromo-2-methylphenoxy)propanethioamide?
The canonical SMILES for 2-(5-bromo-2-methylphenoxy)propanethioamide is Cc1ccc(Br)cc1OC(C)C(N)=S.
What is the InChIKey of 2-(5-bromo-2-methylphenoxy)propanethioamide?
The InChIKey is ZCEWJAYSCZTXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-6-3-4-8(11)5-9(6)13-7(2)10(12)14/h3-5,7H,1-2H3,(H2,12,14).
What are the key properties of 2-(5-bromo-2-methylphenoxy)propanethioamide?
2-(5-bromo-2-methylphenoxy)propanethioamide has a molecular weight of 274.18 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenoxy)propanethioamide is sourced from PubChem (CID 107283881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).