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

C10H12BrNOS — CID 28602618

IUPAC3-(2-bromo-4-methylphenoxy)propanethioamide
SMILESCc1ccc(OCCC(N)=S)c(Br)c1
InChIInChI=1S/C10H12BrNOS/c1-7-2-3-9(8(11)6-7)13-5-4-10(12)14/h2-3,6H,4-5H2,1H3,(H2,12,14)
InChIKeyLGCDYGUNAKRWTH-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.81
Rot. Bonds4

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

3-(2-bromo-4-methylphenoxy)propanethioamide (PubChem CID 28602618) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)propanethioamide.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)propanethioamide
PubChem CID28602618
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name3-(2-bromo-4-methylphenoxy)propanethioamide
SMILESCc1ccc(OCCC(N)=S)c(Br)c1
InChIInChI=1S/C10H12BrNOS/c1-7-2-3-9(8(11)6-7)13-5-4-10(12)14/h2-3,6H,4-5H2,1H3,(H2,12,14)
InChIKeyLGCDYGUNAKRWTH-UHFFFAOYSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide
CID 56820513
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide
CID 86851764
2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene
CID 2899283
2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol
CID 161031676
2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2934581
3-(2,4,5-trimethylphenoxy)propanethioamide
CID 82154229
3-(3-methylphenoxy)propanethioamide
CID 7745599
4-(2-bromo-4-methylphenyl)butanethioamide
CID 83924462
2-bromo-4-methyl-1-(2-propoxyethoxy)benzene
CID 106452978

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenoxy)propanethioamide?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)propanethioamide (CID 28602618) is 3-(2-bromo-4-methylphenoxy)propanethioamide.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)propanethioamide?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)propanethioamide is Cc1ccc(OCCC(N)=S)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)propanethioamide?
The InChIKey is LGCDYGUNAKRWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-7-2-3-9(8(11)6-7)13-5-4-10(12)14/h2-3,6H,4-5H2,1H3,(H2,12,14).
What are the key properties of 3-(2-bromo-4-methylphenoxy)propanethioamide?
3-(2-bromo-4-methylphenoxy)propanethioamide has a molecular weight of 274.18 g/mol, XLogP of 2.81, 4 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)propanethioamide is sourced from PubChem (CID 28602618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).