2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide

C13H16BrNOS — CID 107283905

IUPAC2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide
SMILESCc1ccc(Br)cc1OCC1(CC(N)=S)CC1
InChIInChI=1S/C13H16BrNOS/c1-9-2-3-10(14)6-11(9)16-8-13(4-5-13)7-12(15)17/h2-3,6H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyPLWQFVNBNVGDTL-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.59
Rot. Bonds5

About 2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide

2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide (PubChem CID 107283905) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide
PubChem CID107283905
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide
SMILESCc1ccc(Br)cc1OCC1(CC(N)=S)CC1
InChIInChI=1S/C13H16BrNOS/c1-9-2-3-10(14)6-11(9)16-8-13(4-5-13)7-12(15)17/h2-3,6H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyPLWQFVNBNVGDTL-UHFFFAOYSA-N
XLogP3.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
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

2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide
CID 65495996
2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498113
2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 65495785
5-(5-bromo-2-methylphenoxy)pentanethioamide
CID 107283880
2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498548
2-[1-[(5-bromo-2-fluorophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 114673616
O-(5-bromo-2-methylphenyl) carbamothioate
CID 154518622
[1-[(5-bromo-2-methylphenoxy)methyl]cyclopentyl]methanesulfonyl chloride
CID 107286836
2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65493184
3-(5-bromo-2-methylphenoxy)propan-1-amine
CID 82648257
2-[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclopropyl]acetic acid
CID 113303039
2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide
CID 65495363

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide (CID 107283905) is 2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide is Cc1ccc(Br)cc1OCC1(CC(N)=S)CC1.
What is the InChIKey of 2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide?
The InChIKey is PLWQFVNBNVGDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-9-2-3-10(14)6-11(9)16-8-13(4-5-13)7-12(15)17/h2-3,6H,4-5,7-8H2,1H3,(H2,15,17).
What are the key properties of 2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide?
2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide has a molecular weight of 314.25 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 2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 107283905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).