2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C16H19F3IN3OS — CID 111259998

IUPAC2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(F)(F)F)c1)NCc1cccs1.I
InChIInChI=1S/C16H18F3N3OS.HI/c1-20-15(22-10-14-6-3-7-24-14)21-9-12-4-2-5-13(8-12)23-11-16(17,18)19;/h2-8H,9-11H2,1H3,(H2,20,21,22);1H
InChIKeyXRTOPYGYCRQXJW-UHFFFAOYSA-N
MW485.31 g/mol
LogP4.17
Rot. Bonds6

About 2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111259998) has the molecular formula C16H19F3IN3OS and a molecular weight of 485.31 g/mol. Its IUPAC name is 2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111259998
Molecular FormulaC16H19F3IN3OS
Molecular Weight485.31 g/mol
Exact Mass485.02
IUPAC Name2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(F)(F)F)c1)NCc1cccs1.I
InChIInChI=1S/C16H18F3N3OS.HI/c1-20-15(22-10-14-6-3-7-24-14)21-9-12-4-2-5-13(8-12)23-11-16(17,18)19;/h2-8H,9-11H2,1H3,(H2,20,21,22);1H
InChIKeyXRTOPYGYCRQXJW-UHFFFAOYSA-N
XLogP4.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 54.17
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-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259508
2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111179366
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471043
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111182498
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615512
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111202771
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111535790
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111395072
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111524897
2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111129243
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111230602
2-methyl-1-(3-methylbutan-2-yl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000265

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111259998) is 2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(OCC(F)(F)F)c1)NCc1cccs1.I.
What is the InChIKey of 2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XRTOPYGYCRQXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3OS.HI/c1-20-15(22-10-14-6-3-7-24-14)21-9-12-4-2-5-13(8-12)23-11-16(17,18)19;/h2-8H,9-11H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 485.31 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111259998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).