3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide

C6H10BrF3N2S — CID 134117354

IUPAC3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide
SMILESBr.C/N=C(\N)SCCC(F)=C(F)F
InChIInChI=1S/C6H9F3N2S.BrH/c1-11-6(10)12-3-2-4(7)5(8)9;/h2-3H2,1H3,(H2,10,11);1H
InChIKeyPJYUMHXNMFSZFZ-UHFFFAOYSA-N
MW279.12 g/mol
LogP2.71
Rot. Bonds3

About 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide

3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide (PubChem CID 134117354) has the molecular formula C6H10BrF3N2S and a molecular weight of 279.12 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide
PubChem CID134117354
Molecular FormulaC6H10BrF3N2S
Molecular Weight279.12 g/mol
Exact Mass277.97
IUPAC Name3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide
SMILESBr.C/N=C(\N)SCCC(F)=C(F)F
InChIInChI=1S/C6H9F3N2S.BrH/c1-11-6(10)12-3-2-4(7)5(8)9;/h2-3H2,1H3,(H2,10,11);1H
InChIKeyPJYUMHXNMFSZFZ-UHFFFAOYSA-N
XLogP2.71
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 N'-methylcarbamimidothioate;hydrobromide?
The IUPAC name of 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide (CID 134117354) is 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide is Br.C/N=C(\N)SCCC(F)=C(F)F.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide?
The InChIKey is PJYUMHXNMFSZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2S.BrH/c1-11-6(10)12-3-2-4(7)5(8)9;/h2-3H2,1H3,(H2,10,11);1H.
What are the key properties of 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide?
3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide has a molecular weight of 279.12 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate;hydrobromide is sourced from PubChem (CID 134117354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).