2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C15H16F6IN5OS — CID 111617489

IUPAC2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(OCC(F)(F)F)c1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C15H15F6N5OS.HI/c1-22-13(25-6-12-26-10(7-28-12)15(19,20)21)24-5-9-2-3-23-11(4-9)27-8-14(16,17)18;/h2-4,7H,5-6,8H2,1H3,(H2,22,24,25);1H
InChIKeyQSSGMQBVTKWVCG-UHFFFAOYSA-N
MW555.29 g/mol
LogP3.98
Rot. Bonds6

About 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111617489) has the molecular formula C15H16F6IN5OS and a molecular weight of 555.29 g/mol. Its IUPAC name is 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111617489
Molecular FormulaC15H16F6IN5OS
Molecular Weight555.29 g/mol
Exact Mass555.00
IUPAC Name2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(OCC(F)(F)F)c1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C15H15F6N5OS.HI/c1-22-13(25-6-12-26-10(7-28-12)15(19,20)21)24-5-9-2-3-23-11(4-9)27-8-14(16,17)18;/h2-4,7H,5-6,8H2,1H3,(H2,22,24,25);1H
InChIKeyQSSGMQBVTKWVCG-UHFFFAOYSA-N
XLogP3.98
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.29
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617344
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615512
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111131707
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617232
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617893
2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616750
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616699
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617492
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616990
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617408
2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616033
2-methyl-1-[[3-(propan-2-yloxymethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617179

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111617489) is 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(OCC(F)(F)F)c1)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is QSSGMQBVTKWVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6N5OS.HI/c1-22-13(25-6-12-26-10(7-28-12)15(19,20)21)24-5-9-2-3-23-11(4-9)27-8-14(16,17)18;/h2-4,7H,5-6,8H2,1H3,(H2,22,24,25);1H.
What are the key properties of 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 555.29 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111617489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).