N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C12H18F3IN4S — CID 111478527

IUPACN'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1nc(C(F)(F)F)cs1)N1CCCC1.I
InChIInChI=1S/C12H17F3N4S.HI/c1-16-11(19-6-2-3-7-19)17-5-4-10-18-9(8-20-10)12(13,14)15;/h8H,2-7H2,1H3,(H,16,17);1H
InChIKeyCDCUNGAFPAGYBB-UHFFFAOYSA-N
MW434.27 g/mol
LogP2.99
Rot. Bonds3

About N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111478527) has the molecular formula C12H18F3IN4S and a molecular weight of 434.27 g/mol. Its IUPAC name is N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111478527
Molecular FormulaC12H18F3IN4S
Molecular Weight434.27 g/mol
Exact Mass434.02
IUPAC NameN'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1nc(C(F)(F)F)cs1)N1CCCC1.I
InChIInChI=1S/C12H17F3N4S.HI/c1-16-11(19-6-2-3-7-19)17-5-4-10-18-9(8-20-10)12(13,14)15;/h8H,2-7H2,1H3,(H,16,17);1H
InChIKeyCDCUNGAFPAGYBB-UHFFFAOYSA-N
XLogP2.99
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
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

N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide
CID 71867571
2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689540
2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688317
2-methyl-1-prop-2-ynyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688280
1-(2-cyclohexylethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689010
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689639
1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122004458
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 111546887
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689577
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688997
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689259
3-hydroxy-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxamide
CID 111509236

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111478527) is N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1nc(C(F)(F)F)cs1)N1CCCC1.I.
What is the InChIKey of N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is CDCUNGAFPAGYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4S.HI/c1-16-11(19-6-2-3-7-19)17-5-4-10-18-9(8-20-10)12(13,14)15;/h8H,2-7H2,1H3,(H,16,17);1H.
What are the key properties of N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 434.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111478527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).