2-bromo-N-(4-methylphenyl)ethanethioamide

C9H10BrNS — CID 22464911

IUPAC2-bromo-N-(4-methylphenyl)ethanethioamide
SMILESCc1ccc(NC(=S)CBr)cc1
InChIInChI=1S/C9H10BrNS/c1-7-2-4-8(5-3-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
InChIKeyLYFFYLDIXQOOER-UHFFFAOYSA-N
MW244.16 g/mol
LogP3.13
Rot. Bonds2

About 2-bromo-N-(4-methylphenyl)ethanethioamide

2-bromo-N-(4-methylphenyl)ethanethioamide (PubChem CID 22464911) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is 2-bromo-N-(4-methylphenyl)ethanethioamide.

Molecular Properties

Compound Name2-bromo-N-(4-methylphenyl)ethanethioamide
PubChem CID22464911
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC Name2-bromo-N-(4-methylphenyl)ethanethioamide
SMILESCc1ccc(NC(=S)CBr)cc1
InChIInChI=1S/C9H10BrNS/c1-7-2-4-8(5-3-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
InChIKeyLYFFYLDIXQOOER-UHFFFAOYSA-N
XLogP3.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882
4-bromo-N-(4-methylphenyl)-3-oxobutanamide
CID 15567330
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500
N-[4-(bromomethyl)phenyl]-4-methylbenzamide
CID 113274673
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
N-(4-methylphenyl)acetamide
CID 7684
1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 8001100
lead(2+);bis(2-(4-methylanilino)-2-oxoethanethiolate)
CID 6095733
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methylphenyl)ethanethioamide?
The IUPAC name of 2-bromo-N-(4-methylphenyl)ethanethioamide (CID 22464911) is 2-bromo-N-(4-methylphenyl)ethanethioamide.
What is the SMILES notation for 2-bromo-N-(4-methylphenyl)ethanethioamide?
The canonical SMILES for 2-bromo-N-(4-methylphenyl)ethanethioamide is Cc1ccc(NC(=S)CBr)cc1.
What is the InChIKey of 2-bromo-N-(4-methylphenyl)ethanethioamide?
The InChIKey is LYFFYLDIXQOOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS/c1-7-2-4-8(5-3-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12).
What are the key properties of 2-bromo-N-(4-methylphenyl)ethanethioamide?
2-bromo-N-(4-methylphenyl)ethanethioamide has a molecular weight of 244.16 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methylphenyl)ethanethioamide is sourced from PubChem (CID 22464911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).