2-(2-bromo-4-methoxyphenyl)ethanethioamide

C9H10BrNOS — CID 83321838

IUPAC2-(2-bromo-4-methoxyphenyl)ethanethioamide
SMILESCOc1ccc(CC(N)=S)c(Br)c1
InChIInChI=1S/C9H10BrNOS/c1-12-7-3-2-6(4-9(11)13)8(10)5-7/h2-3,5H,4H2,1H3,(H2,11,13)
InChIKeyBKOWFASVRZTJBK-UHFFFAOYSA-N
MW260.16 g/mol
LogP2.29
Rot. Bonds3

About 2-(2-bromo-4-methoxyphenyl)ethanethioamide

2-(2-bromo-4-methoxyphenyl)ethanethioamide (PubChem CID 83321838) has the molecular formula C9H10BrNOS and a molecular weight of 260.16 g/mol. Its IUPAC name is 2-(2-bromo-4-methoxyphenyl)ethanethioamide.

Molecular Properties

Compound Name2-(2-bromo-4-methoxyphenyl)ethanethioamide
PubChem CID83321838
Molecular FormulaC9H10BrNOS
Molecular Weight260.16 g/mol
Exact Mass258.97
IUPAC Name2-(2-bromo-4-methoxyphenyl)ethanethioamide
SMILESCOc1ccc(CC(N)=S)c(Br)c1
InChIInChI=1S/C9H10BrNOS/c1-12-7-3-2-6(4-9(11)13)8(10)5-7/h2-3,5H,4H2,1H3,(H2,11,13)
InChIKeyBKOWFASVRZTJBK-UHFFFAOYSA-N
XLogP2.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 52.29
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-bromo-1-ethyl-4-methoxybenzene
CID 59138196
(2-bromo-4-methoxyphenyl)methanesulfinic acid
CID 174497645
2-bromo-1-(chloromethyl)-4-methoxybenzene
CID 18624207
3-(2-bromo-4-methoxyphenyl)propan-1-amine
CID 82622371
2-bromo-4-methoxy-1-(2-methylpropyl)benzene
CID 59138230
2-bromo-1-(2-chloroethyl)-4-methoxybenzene
CID 130534302
O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate
CID 146285646
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
2-[4-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]ethanethioamide
CID 102876786
2-(2-bromo-5-methoxyphenyl)-N'-hydroxyethanimidamide
CID 65323662

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methoxyphenyl)ethanethioamide?
The IUPAC name of 2-(2-bromo-4-methoxyphenyl)ethanethioamide (CID 83321838) is 2-(2-bromo-4-methoxyphenyl)ethanethioamide.
What is the SMILES notation for 2-(2-bromo-4-methoxyphenyl)ethanethioamide?
The canonical SMILES for 2-(2-bromo-4-methoxyphenyl)ethanethioamide is COc1ccc(CC(N)=S)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methoxyphenyl)ethanethioamide?
The InChIKey is BKOWFASVRZTJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNOS/c1-12-7-3-2-6(4-9(11)13)8(10)5-7/h2-3,5H,4H2,1H3,(H2,11,13).
What are the key properties of 2-(2-bromo-4-methoxyphenyl)ethanethioamide?
2-(2-bromo-4-methoxyphenyl)ethanethioamide has a molecular weight of 260.16 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methoxyphenyl)ethanethioamide is sourced from PubChem (CID 83321838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).