methanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium

C12H11F3N2S — CID 59280478

IUPACmethanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium
SMILES[CH2-][NH2+]Cc1cnc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H11F3N2S/c1-16-6-10-7-17-11(18-10)8-3-2-4-9(5-8)12(13,14)15/h2-5,7H,1,6,16H2
InChIKeyMVNWVSXRQDLHKI-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.68
Rot. Bonds3

About methanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium

methanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium (PubChem CID 59280478) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is methanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium.

Molecular Properties

Compound Namemethanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium
PubChem CID59280478
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Namemethanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium
SMILES[CH2-][NH2+]Cc1cnc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H11F3N2S/c1-16-6-10-7-17-11(18-10)8-3-2-4-9(5-8)12(13,14)15/h2-5,7H,1,6,16H2
InChIKeyMVNWVSXRQDLHKI-UHFFFAOYSA-N
XLogP2.68
TPSA29.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium?
The IUPAC name of methanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium (CID 59280478) is methanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium.
What is the SMILES notation for methanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium?
The canonical SMILES for methanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium is [CH2-][NH2+]Cc1cnc(-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of methanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium?
The InChIKey is MVNWVSXRQDLHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S/c1-16-6-10-7-17-11(18-10)8-3-2-4-9(5-8)12(13,14)15/h2-5,7H,1,6,16H2.
What are the key properties of methanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium?
methanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium has a molecular weight of 272.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanidyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanium is sourced from PubChem (CID 59280478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).