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

C11H16F3IN4S — CID 111688317

IUPAC2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C11H15F3N4S.HI/c1-3-5-16-10(15-2)17-6-4-9-18-8(7-19-9)11(12,13)14;/h3,7H,1,4-6H2,2H3,(H2,15,16,17);1H
InChIKeyVQFJSMLUGSWHSD-UHFFFAOYSA-N
MW420.24 g/mol
LogP2.67
Rot. Bonds5

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

2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111688317) has the molecular formula C11H16F3IN4S and a molecular weight of 420.24 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111688317
Molecular FormulaC11H16F3IN4S
Molecular Weight420.24 g/mol
Exact Mass420.01
IUPAC Name2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C11H15F3N4S.HI/c1-3-5-16-10(15-2)17-6-4-9-18-8(7-19-9)11(12,13)14;/h3,7H,1,4-6H2,2H3,(H2,15,16,17);1H
InChIKeyVQFJSMLUGSWHSD-UHFFFAOYSA-N
XLogP2.67
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.24
LogP ≤ 52.67
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-prop-2-ynyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688280
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689259
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687618
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688297
2-methyl-N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111688602
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689553
2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687959
1-(2-cyclohexylethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689010
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689498
1-(2-butoxyethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687515
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688630
1-(3-ethoxypropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687880

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111688317) is 2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C=CCN/C(=N\C)NCCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is VQFJSMLUGSWHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4S.HI/c1-3-5-16-10(15-2)17-6-4-9-18-8(7-19-9)11(12,13)14;/h3,7H,1,4-6H2,2H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 420.24 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111688317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).