3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate

C11H11BrF2N2S — CID 76770202

IUPAC3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate
SMILES[H]/N=C(\N)SCC=C(C)c1cc(Br)c(F)cc1F
InChIInChI=1S/C11H11BrF2N2S/c1-6(2-3-17-11(15)16)7-4-8(12)10(14)5-9(7)13/h2,4-5H,3H2,1H3,(H3,15,16)
InChIKeyJHBCGZQFGKJHMR-UHFFFAOYSA-N
MW321.19 g/mol
LogP3.76
Rot. Bonds3

About 3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate

3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate (PubChem CID 76770202) has the molecular formula C11H11BrF2N2S and a molecular weight of 321.19 g/mol. Its IUPAC name is 3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate.

Molecular Properties

Compound Name3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate
PubChem CID76770202
Molecular FormulaC11H11BrF2N2S
Molecular Weight321.19 g/mol
Exact Mass319.98
IUPAC Name3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate
SMILES[H]/N=C(\N)SCC=C(C)c1cc(Br)c(F)cc1F
InChIInChI=1S/C11H11BrF2N2S/c1-6(2-3-17-11(15)16)7-4-8(12)10(14)5-9(7)13/h2,4-5H,3H2,1H3,(H3,15,16)
InChIKeyJHBCGZQFGKJHMR-UHFFFAOYSA-N
XLogP3.76
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate?
The IUPAC name of 3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate (CID 76770202) is 3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate.
What is the SMILES notation for 3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate?
The canonical SMILES for 3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate is [H]/N=C(\N)SCC=C(C)c1cc(Br)c(F)cc1F.
What is the InChIKey of 3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate?
The InChIKey is JHBCGZQFGKJHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2S/c1-6(2-3-17-11(15)16)7-4-8(12)10(14)5-9(7)13/h2,4-5H,3H2,1H3,(H3,15,16).
What are the key properties of 3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate?
3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate has a molecular weight of 321.19 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate is sourced from PubChem (CID 76770202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).