2-[(3-bromophenyl)methoxy]ethanethioamide

C9H10BrNOS — CID 82827061

IUPAC2-[(3-bromophenyl)methoxy]ethanethioamide
SMILESNC(=S)COCc1cccc(Br)c1
InChIInChI=1S/C9H10BrNOS/c10-8-3-1-2-7(4-8)5-12-6-9(11)13/h1-4H,5-6H2,(H2,11,13)
InChIKeyOKGAKWXVROAPQL-UHFFFAOYSA-N
MW260.16 g/mol
LogP2.25
Rot. Bonds4

About 2-[(3-bromophenyl)methoxy]ethanethioamide

2-[(3-bromophenyl)methoxy]ethanethioamide (PubChem CID 82827061) has the molecular formula C9H10BrNOS and a molecular weight of 260.16 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methoxy]ethanethioamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methoxy]ethanethioamide
PubChem CID82827061
Molecular FormulaC9H10BrNOS
Molecular Weight260.16 g/mol
Exact Mass258.97
IUPAC Name2-[(3-bromophenyl)methoxy]ethanethioamide
SMILESNC(=S)COCc1cccc(Br)c1
InChIInChI=1S/C9H10BrNOS/c10-8-3-1-2-7(4-8)5-12-6-9(11)13/h1-4H,5-6H2,(H2,11,13)
InChIKeyOKGAKWXVROAPQL-UHFFFAOYSA-N
XLogP2.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 52.25
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-phenylmethoxyethanethioamide;hydrobromide
CID 87846396
(2-carbamoylphenyl) 2-[(3-bromophenyl)methoxy]acetate
CID 70435197
1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
CID 82827323
[3-[(3-bromophenyl)methoxymethyl]phenyl]methanamine
CID 82827520
2-[(3-bromophenyl)methoxy]-1-cyclopentylethanone
CID 104752197
2-[(3-bromophenyl)methoxy]-1-cyclopropylethanone
CID 82826992
1-bromo-3-(propoxymethyl)benzene
CID 57057286
3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide
CID 82827382
1-bromo-3-[(4-chlorophenyl)methoxymethyl]benzene
CID 65125960
5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide
CID 82827307
5-bromo-2-[(3-bromophenyl)methoxy]benzamide
CID 91683518
5-[(3-bromophenyl)methoxymethyl]-1,3,4-thiadiazol-2-amine
CID 82832131

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methoxy]ethanethioamide?
The IUPAC name of 2-[(3-bromophenyl)methoxy]ethanethioamide (CID 82827061) is 2-[(3-bromophenyl)methoxy]ethanethioamide.
What is the SMILES notation for 2-[(3-bromophenyl)methoxy]ethanethioamide?
The canonical SMILES for 2-[(3-bromophenyl)methoxy]ethanethioamide is NC(=S)COCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methoxy]ethanethioamide?
The InChIKey is OKGAKWXVROAPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNOS/c10-8-3-1-2-7(4-8)5-12-6-9(11)13/h1-4H,5-6H2,(H2,11,13).
What are the key properties of 2-[(3-bromophenyl)methoxy]ethanethioamide?
2-[(3-bromophenyl)methoxy]ethanethioamide has a molecular weight of 260.16 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methoxy]ethanethioamide is sourced from PubChem (CID 82827061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).