2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide

C17H19F3IN3OS — CID 111774301

IUPAC2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NC1CC1c1ccccc1OC(F)(F)F.I
InChIInChI=1S/C17H18F3N3OS.HI/c1-21-16(22-10-11-5-4-8-25-11)23-14-9-13(14)12-6-2-3-7-15(12)24-17(18,19)20;/h2-8,13-14H,9-10H2,1H3,(H2,21,22,23);1H
InChIKeyJVPWFFFSIPKEAM-UHFFFAOYSA-N
MW497.32 g/mol
LogP4.49
Rot. Bonds5

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

2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide (PubChem CID 111774301) has the molecular formula C17H19F3IN3OS and a molecular weight of 497.32 g/mol. Its IUPAC name is 2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
PubChem CID111774301
Molecular FormulaC17H19F3IN3OS
Molecular Weight497.32 g/mol
Exact Mass497.02
IUPAC Name2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NC1CC1c1ccccc1OC(F)(F)F.I
InChIInChI=1S/C17H18F3N3OS.HI/c1-21-16(22-10-11-5-4-8-25-11)23-14-9-13(14)12-6-2-3-7-15(12)24-17(18,19)20;/h2-8,13-14H,9-10H2,1H3,(H2,21,22,23);1H
InChIKeyJVPWFFFSIPKEAM-UHFFFAOYSA-N
XLogP4.49
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 54.49
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

1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111464814
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111773314
2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111772028
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111773487
1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111464806
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111774262
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111775585
1-[2-(2-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110938675
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111773294
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556443
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857984
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111215477

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide (CID 111774301) is 2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide is C/N=C(\NCc1cccs1)NC1CC1c1ccccc1OC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
The InChIKey is JVPWFFFSIPKEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3OS.HI/c1-21-16(22-10-11-5-4-8-25-11)23-14-9-13(14)12-6-2-3-7-15(12)24-17(18,19)20;/h2-8,13-14H,9-10H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide has a molecular weight of 497.32 g/mol, XLogP of 4.49, 5 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-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111774301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).