3-(2-bromo-4-methylphenyl)butanethioamide

C11H14BrNS — CID 83924459

IUPAC3-(2-bromo-4-methylphenyl)butanethioamide
SMILESCc1ccc(C(C)CC(N)=S)c(Br)c1
InChIInChI=1S/C11H14BrNS/c1-7-3-4-9(10(12)5-7)8(2)6-11(13)14/h3-5,8H,6H2,1-2H3,(H2,13,14)
InChIKeyPFSOYSWTKKBIJW-UHFFFAOYSA-N
MW272.21 g/mol
LogP3.54
Rot. Bonds3

About 3-(2-bromo-4-methylphenyl)butanethioamide

3-(2-bromo-4-methylphenyl)butanethioamide (PubChem CID 83924459) has the molecular formula C11H14BrNS and a molecular weight of 272.21 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)butanethioamide.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)butanethioamide
PubChem CID83924459
Molecular FormulaC11H14BrNS
Molecular Weight272.21 g/mol
Exact Mass271.00
IUPAC Name3-(2-bromo-4-methylphenyl)butanethioamide
SMILESCc1ccc(C(C)CC(N)=S)c(Br)c1
InChIInChI=1S/C11H14BrNS/c1-7-3-4-9(10(12)5-7)8(2)6-11(13)14/h3-5,8H,6H2,1-2H3,(H2,13,14)
InChIKeyPFSOYSWTKKBIJW-UHFFFAOYSA-N
XLogP3.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-4-methylphenyl)butanethioamide
CID 83925748
4-(2-bromo-4-methylphenyl)pentane-1,2-diol
CID 83924520
bis(2-bromo-4-methylphenyl)methanamine
CID 139840771
1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 105004288
3-(2-bromo-4-methylphenoxy)pentanethioamide
CID 43368801
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)propan-2-ol;hydrochloride
CID 171261686
(1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol
CID 131392240
(1R)-1-(2-bromo-4-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171221659
3-(3-bromophenyl)butanethioamide
CID 83924012
(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171202134
4-(2-bromo-4-methylphenyl)butanethioamide
CID 83924462
[1-(2-bromo-4-methylphenyl)-5-methylhexyl]hydrazine
CID 105331264

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)butanethioamide?
The IUPAC name of 3-(2-bromo-4-methylphenyl)butanethioamide (CID 83924459) is 3-(2-bromo-4-methylphenyl)butanethioamide.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)butanethioamide?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)butanethioamide is Cc1ccc(C(C)CC(N)=S)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)butanethioamide?
The InChIKey is PFSOYSWTKKBIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNS/c1-7-3-4-9(10(12)5-7)8(2)6-11(13)14/h3-5,8H,6H2,1-2H3,(H2,13,14).
What are the key properties of 3-(2-bromo-4-methylphenyl)butanethioamide?
3-(2-bromo-4-methylphenyl)butanethioamide has a molecular weight of 272.21 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)butanethioamide is sourced from PubChem (CID 83924459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).