[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide

C8H10BrF5N4OS — CID 23075689

IUPAC[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1c(C(F)(F)F)nn(C)c1OC(F)F
InChIInChI=1S/C8H9F5N4OS.BrH/c1-17-5(18-6(9)10)3(2-19-7(14)15)4(16-17)8(11,12)13;/h6H,2H2,1H3,(H3,14,15);1H
InChIKeyJGQRGYJUEAKWDR-UHFFFAOYSA-N
MW385.16 g/mol
LogP2.74
Rot. Bonds4

About [5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide

[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide (PubChem CID 23075689) has the molecular formula C8H10BrF5N4OS and a molecular weight of 385.16 g/mol. Its IUPAC name is [5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide
PubChem CID23075689
Molecular FormulaC8H10BrF5N4OS
Molecular Weight385.16 g/mol
Exact Mass383.97
IUPAC Name[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1c(C(F)(F)F)nn(C)c1OC(F)F
InChIInChI=1S/C8H9F5N4OS.BrH/c1-17-5(18-6(9)10)3(2-19-7(14)15)4(16-17)8(11,12)13;/h6H,2H2,1H3,(H3,14,15);1H
InChIKeyJGQRGYJUEAKWDR-UHFFFAOYSA-N
XLogP2.74
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.16
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide?
The IUPAC name of [5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide (CID 23075689) is [5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for [5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide?
The canonical SMILES for [5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCc1c(C(F)(F)F)nn(C)c1OC(F)F.
What is the InChIKey of [5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide?
The InChIKey is JGQRGYJUEAKWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5N4OS.BrH/c1-17-5(18-6(9)10)3(2-19-7(14)15)4(16-17)8(11,12)13;/h6H,2H2,1H3,(H3,14,15);1H.
What are the key properties of [5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide?
[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide has a molecular weight of 385.16 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 23075689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).