2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C14H16F3IN4OS — CID 110032784

IUPAC2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1nccs1.I
InChIInChI=1S/C14H15F3N4OS.HI/c1-9(12-19-6-7-23-12)8-20-13(18)21-10-2-4-11(5-3-10)22-14(15,16)17;/h2-7,9H,8H2,1H3,(H3,18,20,21);1H
InChIKeyAQKXDPVSBXLZMP-UHFFFAOYSA-N
MW472.27 g/mol
LogP4.19
Rot. Bonds5

About 2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 110032784) 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-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID110032784
Molecular FormulaC14H16F3IN4OS
Molecular Weight472.27 g/mol
Exact Mass472.00
IUPAC Name2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1nccs1.I
InChIInChI=1S/C14H15F3N4OS.HI/c1-9(12-19-6-7-23-12)8-20-13(18)21-10-2-4-11(5-3-10)22-14(15,16)17;/h2-7,9H,8H2,1H3,(H3,18,20,21);1H
InChIKeyAQKXDPVSBXLZMP-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-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110032796
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111807497
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802592
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111042380
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568
2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111056062
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086037
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111027305
1-(4-methoxyphenyl)-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110032607

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 110032784) is 2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CC(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1nccs1.I.
What is the InChIKey of 2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is AQKXDPVSBXLZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4OS.HI/c1-9(12-19-6-7-23-12)8-20-13(18)21-10-2-4-11(5-3-10)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-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(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-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 110032784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).