2-bromo-N-(4-methylthiophen-3-yl)propanamide

C8H10BrNOS — CID 131183167

IUPAC2-bromo-N-(4-methylthiophen-3-yl)propanamide
SMILESCc1cscc1NC(=O)C(C)Br
InChIInChI=1S/C8H10BrNOS/c1-5-3-12-4-7(5)10-8(11)6(2)9/h3-4,6H,1-2H3,(H,10,11)
InChIKeyWJQUQVGRZSWYBO-UHFFFAOYSA-N
MW248.15 g/mol
LogP2.78
Rot. Bonds2

About 2-bromo-N-(4-methylthiophen-3-yl)propanamide

2-bromo-N-(4-methylthiophen-3-yl)propanamide (PubChem CID 131183167) has the molecular formula C8H10BrNOS and a molecular weight of 248.15 g/mol. Its IUPAC name is 2-bromo-N-(4-methylthiophen-3-yl)propanamide.

Molecular Properties

Compound Name2-bromo-N-(4-methylthiophen-3-yl)propanamide
PubChem CID131183167
Molecular FormulaC8H10BrNOS
Molecular Weight248.15 g/mol
Exact Mass246.97
IUPAC Name2-bromo-N-(4-methylthiophen-3-yl)propanamide
SMILESCc1cscc1NC(=O)C(C)Br
InChIInChI=1S/C8H10BrNOS/c1-5-3-12-4-7(5)10-8(11)6(2)9/h3-4,6H,1-2H3,(H,10,11)
InChIKeyWJQUQVGRZSWYBO-UHFFFAOYSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(4-methylthiophen-3-yl)urea
CID 131044055
(2S)-2-bromo-N-(5-chloro-2-methylphenyl)propanamide
CID 94063637
3-chloro-N-[(4-methylthiophen-3-yl)carbamoyl]propanamide
CID 130979130
2-(2-bromopropanoylamino)benzamide
CID 14588064
1-(4-methylthiophen-3-yl)-2-propan-2-ylguanidine
CID 130892518
2-bromo-N-(4-ethoxy-2-methylphenyl)propanamide
CID 107904117
1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylthiophen-3-yl)urea
CID 138027996
N-(4-methylthiophen-3-yl)cyclobutanecarboxamide
CID 130670865
2-bromo-N-(2-methylpyrimidin-5-yl)propanamide
CID 131183260
2-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 107902832
5-bromo-N-(4-methylthiophen-3-yl)furan-2-carboxamide
CID 130992843
2-bromo-N-(2-chloro-3-pyridinyl)propanamide
CID 107903037

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methylthiophen-3-yl)propanamide?
The IUPAC name of 2-bromo-N-(4-methylthiophen-3-yl)propanamide (CID 131183167) is 2-bromo-N-(4-methylthiophen-3-yl)propanamide.
What is the SMILES notation for 2-bromo-N-(4-methylthiophen-3-yl)propanamide?
The canonical SMILES for 2-bromo-N-(4-methylthiophen-3-yl)propanamide is Cc1cscc1NC(=O)C(C)Br.
What is the InChIKey of 2-bromo-N-(4-methylthiophen-3-yl)propanamide?
The InChIKey is WJQUQVGRZSWYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNOS/c1-5-3-12-4-7(5)10-8(11)6(2)9/h3-4,6H,1-2H3,(H,10,11).
What are the key properties of 2-bromo-N-(4-methylthiophen-3-yl)propanamide?
2-bromo-N-(4-methylthiophen-3-yl)propanamide has a molecular weight of 248.15 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methylthiophen-3-yl)propanamide is sourced from PubChem (CID 131183167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).