3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide

C5H8BrF3N2S — CID 117062342

IUPAC3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCC(F)=C(F)F
InChIInChI=1S/C5H7F3N2S.BrH/c6-3(4(7)8)1-2-11-5(9)10;/h1-2H2,(H3,9,10);1H
InChIKeyAUUWQFOBZGGGNA-UHFFFAOYSA-N
MW265.10 g/mol
LogP2.66
Rot. Bonds3

About 3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide

3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide (PubChem CID 117062342) has the molecular formula C5H8BrF3N2S and a molecular weight of 265.10 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide
PubChem CID117062342
Molecular FormulaC5H8BrF3N2S
Molecular Weight265.10 g/mol
Exact Mass263.95
IUPAC Name3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCC(F)=C(F)F
InChIInChI=1S/C5H7F3N2S.BrH/c6-3(4(7)8)1-2-11-5(9)10;/h1-2H2,(H3,9,10);1H
InChIKeyAUUWQFOBZGGGNA-UHFFFAOYSA-N
XLogP2.66
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide?
The IUPAC name of 3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide (CID 117062342) is 3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCCC(F)=C(F)F.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide?
The InChIKey is AUUWQFOBZGGGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2S.BrH/c6-3(4(7)8)1-2-11-5(9)10;/h1-2H2,(H3,9,10);1H.
What are the key properties of 3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide?
3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide has a molecular weight of 265.10 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 117062342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).