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

C9H10BrNS — CID 130704971

IUPAC2-(3-bromo-4-methylphenyl)ethanethioamide
SMILESCc1ccc(CC(N)=S)cc1Br
InChIInChI=1S/C9H10BrNS/c1-6-2-3-7(4-8(6)10)5-9(11)12/h2-4H,5H2,1H3,(H2,11,12)
InChIKeyBPSMNJLNOUKILP-UHFFFAOYSA-N
MW244.16 g/mol
LogP2.59
Rot. Bonds2

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

2-(3-bromo-4-methylphenyl)ethanethioamide (PubChem CID 130704971) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)ethanethioamide.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)ethanethioamide
PubChem CID130704971
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC Name2-(3-bromo-4-methylphenyl)ethanethioamide
SMILESCc1ccc(CC(N)=S)cc1Br
InChIInChI=1S/C9H10BrNS/c1-6-2-3-7(4-8(6)10)5-9(11)12/h2-4H,5H2,1H3,(H2,11,12)
InChIKeyBPSMNJLNOUKILP-UHFFFAOYSA-N
XLogP2.59
TPSA26.02 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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)ethanethioamide?
The IUPAC name of 2-(3-bromo-4-methylphenyl)ethanethioamide (CID 130704971) is 2-(3-bromo-4-methylphenyl)ethanethioamide.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)ethanethioamide?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)ethanethioamide is Cc1ccc(CC(N)=S)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)ethanethioamide?
The InChIKey is BPSMNJLNOUKILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS/c1-6-2-3-7(4-8(6)10)5-9(11)12/h2-4H,5H2,1H3,(H2,11,12).
What are the key properties of 2-(3-bromo-4-methylphenyl)ethanethioamide?
2-(3-bromo-4-methylphenyl)ethanethioamide has a molecular weight of 244.16 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)ethanethioamide is sourced from PubChem (CID 130704971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).