2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine

C11H9F3N4S — CID 87544723

IUPAC2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C11H9F3N4S/c12-11(13,14)7-3-1-6(2-4-7)8-5-19-10(17-8)18-9(15)16/h1-5H,(H4,15,16,17,18)
InChIKeyPWRAHNAGZCBHFQ-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.73
Rot. Bonds2

About 2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine

2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 87544723) has the molecular formula C11H9F3N4S and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine
PubChem CID87544723
Molecular FormulaC11H9F3N4S
Molecular Weight286.28 g/mol
Exact Mass286.05
IUPAC Name2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C11H9F3N4S/c12-11(13,14)7-3-1-6(2-4-7)8-5-19-10(17-8)18-9(15)16/h1-5H,(H4,15,16,17,18)
InChIKeyPWRAHNAGZCBHFQ-UHFFFAOYSA-N
XLogP2.73
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.73
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-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine (CID 87544723) is 2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is PWRAHNAGZCBHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4S/c12-11(13,14)7-3-1-6(2-4-7)8-5-19-10(17-8)18-9(15)16/h1-5H,(H4,15,16,17,18).
What are the key properties of 2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 286.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 87544723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).