2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C15H18F3IN4S — CID 111420952

IUPAC2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1cnc(C)s1.I
InChIInChI=1S/C15H17F3N4S.HI/c1-10-20-8-13(23-10)9-22-14(19-2)21-7-11-3-5-12(6-4-11)15(16,17)18;/h3-6,8H,7,9H2,1-2H3,(H2,19,21,22);1H
InChIKeyYXUQVWDCSUFCOT-UHFFFAOYSA-N
MW470.30 g/mol
LogP3.95
Rot. Bonds4

About 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111420952) has the molecular formula C15H18F3IN4S and a molecular weight of 470.30 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111420952
Molecular FormulaC15H18F3IN4S
Molecular Weight470.30 g/mol
Exact Mass470.02
IUPAC Name2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1cnc(C)s1.I
InChIInChI=1S/C15H17F3N4S.HI/c1-10-20-8-13(23-10)9-22-14(19-2)21-7-11-3-5-12(6-4-11)15(16,17)18;/h3-6,8H,7,9H2,1-2H3,(H2,19,21,22);1H
InChIKeyYXUQVWDCSUFCOT-UHFFFAOYSA-N
XLogP3.95
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420879
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471054
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 86836135
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923006
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227976
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965358
1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 110913448
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523609
2-methyl-1-prop-2-ynyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111419988
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111868293
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111419987
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111420952) is 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1cnc(C)s1.I.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YXUQVWDCSUFCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4S.HI/c1-10-20-8-13(23-10)9-22-14(19-2)21-7-11-3-5-12(6-4-11)15(16,17)18;/h3-6,8H,7,9H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 470.30 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111420952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).