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

C11H14BrNS — CID 83924462

IUPAC4-(2-bromo-4-methylphenyl)butanethioamide
SMILESCc1ccc(CCCC(N)=S)c(Br)c1
InChIInChI=1S/C11H14BrNS/c1-8-5-6-9(10(12)7-8)3-2-4-11(13)14/h5-7H,2-4H2,1H3,(H2,13,14)
InChIKeyJMUKWFGZWVDVAE-UHFFFAOYSA-N
MW272.21 g/mol
LogP3.37
Rot. Bonds4

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

4-(2-bromo-4-methylphenyl)butanethioamide (PubChem CID 83924462) has the molecular formula C11H14BrNS and a molecular weight of 272.21 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenyl)butanethioamide.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenyl)butanethioamide
PubChem CID83924462
Molecular FormulaC11H14BrNS
Molecular Weight272.21 g/mol
Exact Mass271.00
IUPAC Name4-(2-bromo-4-methylphenyl)butanethioamide
SMILESCc1ccc(CCCC(N)=S)c(Br)c1
InChIInChI=1S/C11H14BrNS/c1-8-5-6-9(10(12)7-8)3-2-4-11(13)14/h5-7H,2-4H2,1H3,(H2,13,14)
InChIKeyJMUKWFGZWVDVAE-UHFFFAOYSA-N
XLogP3.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 53.37
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

4-(5-methyl-2-propoxyphenyl)butanethioamide
CID 83933530
2-(2-bromo-4-methylphenyl)acetamide
CID 158519264
3-(2-bromo-4-methylphenoxy)propanethioamide
CID 28602618
2-(2,4-dimethylphenyl)ethanethioamide
CID 82075040
2-bromo-1-but-3-ynyl-4-methylbenzene
CID 83924480
3-(2-bromo-4-methylphenyl)propanenitrile
CID 82054480
3-(2-bromo-4-methylphenyl)butanethioamide
CID 83924459
1-[3-(2-bromo-4-methylphenyl)propyl]piperazine
CID 82308191
(2S)-1-(2-bromo-4-methylphenyl)propan-2-amine
CID 131058214
2-(2-chloro-4-methylphenyl)ethanethioamide
CID 106863362
2-bromo-1-hex-3-ynyl-4-methylbenzene
CID 83924484
4-(5-chloro-2-methoxyphenyl)butanethioamide
CID 83933152

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenyl)butanethioamide?
The IUPAC name of 4-(2-bromo-4-methylphenyl)butanethioamide (CID 83924462) is 4-(2-bromo-4-methylphenyl)butanethioamide.
What is the SMILES notation for 4-(2-bromo-4-methylphenyl)butanethioamide?
The canonical SMILES for 4-(2-bromo-4-methylphenyl)butanethioamide is Cc1ccc(CCCC(N)=S)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenyl)butanethioamide?
The InChIKey is JMUKWFGZWVDVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNS/c1-8-5-6-9(10(12)7-8)3-2-4-11(13)14/h5-7H,2-4H2,1H3,(H2,13,14).
What are the key properties of 4-(2-bromo-4-methylphenyl)butanethioamide?
4-(2-bromo-4-methylphenyl)butanethioamide has a molecular weight of 272.21 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenyl)butanethioamide is sourced from PubChem (CID 83924462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).