2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide

C12H14BrNOS — CID 65495996

IUPAC2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(COc2ccccc2Br)CC1
InChIInChI=1S/C12H14BrNOS/c13-9-3-1-2-4-10(9)15-8-12(5-6-12)7-11(14)16/h1-4H,5-8H2,(H2,14,16)
InChIKeyKKPTVGKQKWTUFB-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.28
Rot. Bonds5

About 2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide

2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide (PubChem CID 65495996) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide
PubChem CID65495996
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(COc2ccccc2Br)CC1
InChIInChI=1S/C12H14BrNOS/c13-9-3-1-2-4-10(9)15-8-12(5-6-12)7-11(14)16/h1-4H,5-8H2,(H2,14,16)
InChIKeyKKPTVGKQKWTUFB-UHFFFAOYSA-N
XLogP3.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide 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

2-[1-(naphthalen-1-yloxymethyl)cyclopropyl]ethanethioamide
CID 65497678
2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498113
2-[1-[(2-propan-2-ylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498111
2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 107283905
[1-[(2-bromophenoxy)methyl]cyclopentyl]methanamine
CID 82134815
2-[1-(2-phenoxyethoxymethyl)cyclopropyl]ethanethioamide
CID 65496626
1-[(2-bromophenoxy)methyl]cyclobutan-1-amine
CID 84708808
2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498548
2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65492145
1-[(2-bromophenoxy)methyl]cyclopropane-1-carboxylic acid
CID 84712843
2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide
CID 65495363
2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 65495785

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide (CID 65495996) is 2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide is NC(=S)CC1(COc2ccccc2Br)CC1.
What is the InChIKey of 2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide?
The InChIKey is KKPTVGKQKWTUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c13-9-3-1-2-4-10(9)15-8-12(5-6-12)7-11(14)16/h1-4H,5-8H2,(H2,14,16).
What are the key properties of 2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide?
2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide has a molecular weight of 300.22 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65495996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).