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

C11H11BrF2N2S — CID 58376918

IUPAC[(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate
SMILES[H]/N=C(\N)SC/C=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)/b6-2+
InChIKeyJHBCGZQFGKJHMR-QHHAFSJGSA-N
MW321.19 g/mol
LogP3.76
Rot. Bonds3

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

[(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate (PubChem CID 58376918) has the molecular formula C11H11BrF2N2S and a molecular weight of 321.19 g/mol. Its IUPAC name is [(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate.

Molecular Properties

Compound Name[(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate
PubChem CID58376918
Molecular FormulaC11H11BrF2N2S
Molecular Weight321.19 g/mol
Exact Mass319.98
IUPAC Name[(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate
SMILES[H]/N=C(\N)SC/C=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)/b6-2+
InChIKeyJHBCGZQFGKJHMR-QHHAFSJGSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate?
The IUPAC name of [(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate (CID 58376918) is [(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate.
What is the SMILES notation for [(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate?
The canonical SMILES for [(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate is [H]/N=C(\N)SC/C=C(\C)c1cc(Br)c(F)cc1F.
What is the InChIKey of [(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate?
The InChIKey is JHBCGZQFGKJHMR-QHHAFSJGSA-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)/b6-2+.
What are the key properties of [(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate?
[(E)-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 [(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate is sourced from PubChem (CID 58376918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).