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

C18H20F3IN6S — CID 111615460

IUPAC2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1cnn(-c2ccccc2)c1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C18H19F3N6S.HI/c1-22-17(24-10-16-26-15(12-28-16)18(19,20)21)23-8-7-13-9-25-27(11-13)14-5-3-2-4-6-14;/h2-6,9,11-12H,7-8,10H2,1H3,(H2,22,23,24);1H
InChIKeyMEEMBFKFAYHUGS-UHFFFAOYSA-N
MW536.37 g/mol
LogP3.87
Rot. Bonds6

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

2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111615460) has the molecular formula C18H20F3IN6S and a molecular weight of 536.37 g/mol. Its IUPAC name is 2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111615460
Molecular FormulaC18H20F3IN6S
Molecular Weight536.37 g/mol
Exact Mass536.05
IUPAC Name2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1cnn(-c2ccccc2)c1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C18H19F3N6S.HI/c1-22-17(24-10-16-26-15(12-28-16)18(19,20)21)23-8-7-13-9-25-27(11-13)14-5-3-2-4-6-14;/h2-6,9,11-12H,7-8,10H2,1H3,(H2,22,23,24);1H
InChIKeyMEEMBFKFAYHUGS-UHFFFAOYSA-N
XLogP3.87
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.37
LogP ≤ 53.87
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

2-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615262
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617398
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111266154
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834894
2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687674
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847742
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615740
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616774
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111174158
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111230357

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111615460) is 2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(/NCCc1cnn(-c2ccccc2)c1)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is MEEMBFKFAYHUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6S.HI/c1-22-17(24-10-16-26-15(12-28-16)18(19,20)21)23-8-7-13-9-25-27(11-13)14-5-3-2-4-6-14;/h2-6,9,11-12H,7-8,10H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 536.37 g/mol, XLogP of 3.87, 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-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111615460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).