2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C15H20IN3S2 — CID 111079364

IUPAC2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCSc1ccc(C/N=C(\N)NCCc2cccs2)cc1.I
InChIInChI=1S/C15H19N3S2.HI/c1-19-13-6-4-12(5-7-13)11-18-15(16)17-9-8-14-3-2-10-20-14;/h2-7,10H,8-9,11H2,1H3,(H3,16,17,18);1H
InChIKeyLYFSJJZYJGDHTG-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.73
Rot. Bonds6

About 2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111079364) has the molecular formula C15H20IN3S2 and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111079364
Molecular FormulaC15H20IN3S2
Molecular Weight433.38 g/mol
Exact Mass433.01
IUPAC Name2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCSc1ccc(C/N=C(\N)NCCc2cccs2)cc1.I
InChIInChI=1S/C15H19N3S2.HI/c1-19-13-6-4-12(5-7-13)11-18-15(16)17-9-8-14-3-2-10-20-14;/h2-7,10H,8-9,11H2,1H3,(H3,16,17,18);1H
InChIKeyLYFSJJZYJGDHTG-UHFFFAOYSA-N
XLogP3.73
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.73
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'}

Analyze 2-[(4-methylsulfanylphenyl)methyl]-1-(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

2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111054119
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805044
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111039079
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047340
4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111072105
2-[(2-methyltetrazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 120603223
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101223
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047412
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111079364) is 2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CSc1ccc(C/N=C(\N)NCCc2cccs2)cc1.I.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is LYFSJJZYJGDHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S2.HI/c1-19-13-6-4-12(5-7-13)11-18-15(16)17-9-8-14-3-2-10-20-14;/h2-7,10H,8-9,11H2,1H3,(H3,16,17,18);1H.
What are the key properties of 2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111079364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).