1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

C21H27FIN5OS — CID 111998758

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(C#N)ccc1F)NCC(c1cccs1)N1CCOC(C)C1.I
InChIInChI=1S/C21H26FN5OS.HI/c1-15-14-27(7-8-28-15)19(20-4-3-9-29-20)13-26-21(24-2)25-12-17-10-16(11-23)5-6-18(17)22;/h3-6,9-10,15,19H,7-8,12-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyJYNJVPBOEVZBOZ-UHFFFAOYSA-N
MW543.45 g/mol
LogP3.50
Rot. Bonds6

About 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (PubChem CID 111998758) has the molecular formula C21H27FIN5OS and a molecular weight of 543.45 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
PubChem CID111998758
Molecular FormulaC21H27FIN5OS
Molecular Weight543.45 g/mol
Exact Mass543.10
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(C#N)ccc1F)NCC(c1cccs1)N1CCOC(C)C1.I
InChIInChI=1S/C21H26FN5OS.HI/c1-15-14-27(7-8-28-15)19(20-4-3-9-29-20)13-26-21(24-2)25-12-17-10-16(11-23)5-6-18(17)22;/h3-6,9-10,15,19H,7-8,12-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyJYNJVPBOEVZBOZ-UHFFFAOYSA-N
XLogP3.50
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111966191
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111966061
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-(2-methylsulfanylethyl)guanidine
CID 111966339
1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111966172
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111965941
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111966428
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111830074
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111783879
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406424
1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111966252
1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111498707
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283893

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (CID 111998758) is 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is C/N=C(/NCc1cc(C#N)ccc1F)NCC(c1cccs1)N1CCOC(C)C1.I.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The InChIKey is JYNJVPBOEVZBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5OS.HI/c1-15-14-27(7-8-28-15)19(20-4-3-9-29-20)13-26-21(24-2)25-12-17-10-16(11-23)5-6-18(17)22;/h3-6,9-10,15,19H,7-8,12-14H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide has a molecular weight of 543.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111998758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).