2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine

C9H7F3N4S — CID 11651818

IUPAC2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C9H7F3N4S/c10-9(11,12)4-1-2-6-5(3-4)15-8(17-6)16-7(13)14/h1-3H,(H4,13,14,15,16)
InChIKeyLTTQMCLAWPKCKV-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.22
Rot. Bonds1

About 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine

2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine (PubChem CID 11651818) has the molecular formula C9H7F3N4S and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine
PubChem CID11651818
Molecular FormulaC9H7F3N4S
Molecular Weight260.24 g/mol
Exact Mass260.03
IUPAC Name2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C9H7F3N4S/c10-9(11,12)4-1-2-6-5(3-4)15-8(17-6)16-7(13)14/h1-3H,(H4,13,14,15,16)
InChIKeyLTTQMCLAWPKCKV-UHFFFAOYSA-N
XLogP2.22
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine?
The IUPAC name of 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine (CID 11651818) is 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine?
The canonical SMILES for 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine is NC(N)=Nc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine?
The InChIKey is LTTQMCLAWPKCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4S/c10-9(11,12)4-1-2-6-5(3-4)15-8(17-6)16-7(13)14/h1-3H,(H4,13,14,15,16).
What are the key properties of 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine?
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine has a molecular weight of 260.24 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine is sourced from PubChem (CID 11651818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).