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

C17H22F3IN4S — CID 111774667

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1nc(C)c(C)s1.I
InChIInChI=1S/C17H21F3N4S.HI/c1-11-12(2)25-15(24-11)10-23-16(21-3)22-9-8-13-4-6-14(7-5-13)17(18,19)20;/h4-7H,8-10H2,1-3H3,(H2,21,22,23);1H
InChIKeyHYVJDUKXKQEDRL-UHFFFAOYSA-N
MW498.36 g/mol
LogP4.30
Rot. Bonds5

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

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111774667) has the molecular formula C17H22F3IN4S and a molecular weight of 498.36 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111774667
Molecular FormulaC17H22F3IN4S
Molecular Weight498.36 g/mol
Exact Mass498.06
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1nc(C)c(C)s1.I
InChIInChI=1S/C17H21F3N4S.HI/c1-11-12(2)25-15(24-11)10-23-16(21-3)22-9-8-13-4-6-14(7-5-13)17(18,19)20;/h4-7H,8-10H2,1-3H3,(H2,21,22,23);1H
InChIKeyHYVJDUKXKQEDRL-UHFFFAOYSA-N
XLogP4.30
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 54.30
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

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111774668
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111773793
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295442
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111964748
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295731
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111837708
2-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111295280
2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 95930427
N-[2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111988274
2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295714
4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295390

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111774667) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1nc(C)c(C)s1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is HYVJDUKXKQEDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4S.HI/c1-11-12(2)25-15(24-11)10-23-16(21-3)22-9-8-13-4-6-14(7-5-13)17(18,19)20;/h4-7H,8-10H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 498.36 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111774667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).