2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C14H16F3IN4OS — CID 110032796

IUPAC2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccccc1OC(F)(F)F)c1nccs1.I
InChIInChI=1S/C14H15F3N4OS.HI/c1-9(12-19-6-7-23-12)8-20-13(18)21-10-4-2-3-5-11(10)22-14(15,16)17;/h2-7,9H,8H2,1H3,(H3,18,20,21);1H
InChIKeyORYOZXQBLVLKNH-UHFFFAOYSA-N
MW472.27 g/mol
LogP4.19
Rot. Bonds5

About 2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 110032796) has the molecular formula C14H16F3IN4OS and a molecular weight of 472.27 g/mol. Its IUPAC name is 2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID110032796
Molecular FormulaC14H16F3IN4OS
Molecular Weight472.27 g/mol
Exact Mass472.00
IUPAC Name2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccccc1OC(F)(F)F)c1nccs1.I
InChIInChI=1S/C14H15F3N4OS.HI/c1-9(12-19-6-7-23-12)8-20-13(18)21-10-4-2-3-5-11(10)22-14(15,16)17;/h2-7,9H,8H2,1H3,(H3,18,20,21);1H
InChIKeyORYOZXQBLVLKNH-UHFFFAOYSA-N
XLogP4.19
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.27
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110032784
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110032765
2-(1,3-thiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 104588599
2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110029210
1-(2-methoxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812274
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955496
1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine
CID 103193610
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955508
2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 119955491
2-[(2,5-dimethyloxolan-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 122099258
2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 120514508
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 110032796) is 2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CC(C/N=C(\N)Nc1ccccc1OC(F)(F)F)c1nccs1.I.
What is the InChIKey of 2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is ORYOZXQBLVLKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4OS.HI/c1-9(12-19-6-7-23-12)8-20-13(18)21-10-4-2-3-5-11(10)22-14(15,16)17;/h2-7,9H,8H2,1H3,(H3,18,20,21);1H.
What are the key properties of 2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 472.27 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 110032796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).