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

C18H24F3IN4OS — CID 111615307

IUPAC1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(C)(C)c1ccc(OC)cc1.I
InChIInChI=1S/C18H23F3N4OS.HI/c1-17(2,12-5-7-13(26-4)8-6-12)11-24-16(22-3)23-9-15-25-14(10-27-15)18(19,20)21;/h5-8,10H,9,11H2,1-4H3,(H2,22,23,24);1H
InChIKeyIUUYIEAGCGLZBE-UHFFFAOYSA-N
MW528.38 g/mol
LogP4.43
Rot. Bonds6

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

1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111615307) has the molecular formula C18H24F3IN4OS and a molecular weight of 528.38 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111615307
Molecular FormulaC18H24F3IN4OS
Molecular Weight528.38 g/mol
Exact Mass528.07
IUPAC Name1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(C)(C)c1ccc(OC)cc1.I
InChIInChI=1S/C18H23F3N4OS.HI/c1-17(2,12-5-7-13(26-4)8-6-12)11-24-16(22-3)23-9-15-25-14(10-27-15)18(19,20)21;/h5-8,10H,9,11H2,1-4H3,(H2,22,23,24);1H
InChIKeyIUUYIEAGCGLZBE-UHFFFAOYSA-N
XLogP4.43
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.38
LogP ≤ 54.43
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-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111615656
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617893
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524740
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688630
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180040
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617408
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-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617685
1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111868638
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615613
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615927
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616990

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111615307) is 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(C)(C)c1ccc(OC)cc1.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is IUUYIEAGCGLZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4OS.HI/c1-17(2,12-5-7-13(26-4)8-6-12)11-24-16(22-3)23-9-15-25-14(10-27-15)18(19,20)21;/h5-8,10H,9,11H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 528.38 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111615307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).