2-phenylmethoxyethanethioamide;hydrobromide

C9H12BrNOS — CID 87846396

IUPAC2-phenylmethoxyethanethioamide;hydrobromide
SMILESBr.NC(=S)COCc1ccccc1
InChIInChI=1S/C9H11NOS.BrH/c10-9(12)7-11-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H2,10,12);1H
InChIKeyYWHYANSFLCHMJH-UHFFFAOYSA-N
MW262.17 g/mol
LogP2.07
Rot. Bonds4

About 2-phenylmethoxyethanethioamide;hydrobromide

2-phenylmethoxyethanethioamide;hydrobromide (PubChem CID 87846396) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 2-phenylmethoxyethanethioamide;hydrobromide.

Molecular Properties

Compound Name2-phenylmethoxyethanethioamide;hydrobromide
PubChem CID87846396
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC Name2-phenylmethoxyethanethioamide;hydrobromide
SMILESBr.NC(=S)COCc1ccccc1
InChIInChI=1S/C9H11NOS.BrH/c10-9(12)7-11-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H2,10,12);1H
InChIKeyYWHYANSFLCHMJH-UHFFFAOYSA-N
XLogP2.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-phenylmethoxyethanethioamide;hydrobromide 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-[(3-bromophenyl)methoxy]ethanethioamide
CID 82827061
CID 66734377
CID 66734377
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
2-(2-phenoxyethoxy)ethanethioamide
CID 24693091
O-benzyl chloromethanethioate
CID 15014336
sodium;O-benzyl carbamothioate;carbamothioate
CID 166769787
ethane;phenylmethoxymethylbenzene
CID 90943549
5-(2-phenylethoxy)pentanethioamide
CID 114996568
2-(4-phenylmethoxyphenyl)ethanethioamide
CID 24702892
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethanethioamide;hydrobromide?
The IUPAC name of 2-phenylmethoxyethanethioamide;hydrobromide (CID 87846396) is 2-phenylmethoxyethanethioamide;hydrobromide.
What is the SMILES notation for 2-phenylmethoxyethanethioamide;hydrobromide?
The canonical SMILES for 2-phenylmethoxyethanethioamide;hydrobromide is Br.NC(=S)COCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyethanethioamide;hydrobromide?
The InChIKey is YWHYANSFLCHMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS.BrH/c10-9(12)7-11-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H2,10,12);1H.
What are the key properties of 2-phenylmethoxyethanethioamide;hydrobromide?
2-phenylmethoxyethanethioamide;hydrobromide has a molecular weight of 262.17 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethanethioamide;hydrobromide is sourced from PubChem (CID 87846396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).