[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide

C9H10BrF3N2S — CID 75360630

IUPAC[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccccc1C(F)(F)F
InChIInChI=1S/C9H9F3N2S.BrH/c10-9(11,12)7-4-2-1-3-6(7)5-15-8(13)14;/h1-4H,5H2,(H3,13,14);1H
InChIKeyVAMOBOWFBRLACG-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.41
Rot. Bonds2

About [2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide

[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide (PubChem CID 75360630) has the molecular formula C9H10BrF3N2S and a molecular weight of 315.16 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
PubChem CID75360630
Molecular FormulaC9H10BrF3N2S
Molecular Weight315.16 g/mol
Exact Mass313.97
IUPAC Name[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccccc1C(F)(F)F
InChIInChI=1S/C9H9F3N2S.BrH/c10-9(11,12)7-4-2-1-3-6(7)5-15-8(13)14;/h1-4H,5H2,(H3,13,14);1H
InChIKeyVAMOBOWFBRLACG-UHFFFAOYSA-N
XLogP3.41
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.41
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 [2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide (CID 75360630) is [2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide?
The InChIKey is VAMOBOWFBRLACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2S.BrH/c10-9(11,12)7-4-2-1-3-6(7)5-15-8(13)14;/h1-4H,5H2,(H3,13,14);1H.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide?
[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide has a molecular weight of 315.16 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 75360630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).