2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C19H23IN4S — CID 111373744

IUPAC2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCSc1ccccc1.I
InChIInChI=1S/C19H22N4S.HI/c1-2-21-19(22-12-13-24-18-6-4-3-5-7-18)23-15-17-10-8-16(14-20)9-11-17;/h3-11H,2,12-13,15H2,1H3,(H2,21,22,23);1H
InChIKeySWCXRHRLSFOAFQ-UHFFFAOYSA-N
MW466.39 g/mol
LogP4.02
Rot. Bonds7

About 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111373744) has the molecular formula C19H23IN4S and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111373744
Molecular FormulaC19H23IN4S
Molecular Weight466.39 g/mol
Exact Mass466.07
IUPAC Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCSc1ccccc1.I
InChIInChI=1S/C19H22N4S.HI/c1-2-21-19(22-12-13-24-18-6-4-3-5-7-18)23-15-17-10-8-16(14-20)9-11-17;/h3-11H,2,12-13,15H2,1H3,(H2,21,22,23);1H
InChIKeySWCXRHRLSFOAFQ-UHFFFAOYSA-N
XLogP4.02
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)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-cyanophenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135462
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767364
methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111372484
2-[(4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896871
1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
CID 111883195
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417657
2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222299
1-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372646
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276640
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111363065
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111372422

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111373744) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)NCCSc1ccccc1.I.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is SWCXRHRLSFOAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S.HI/c1-2-21-19(22-12-13-24-18-6-4-3-5-7-18)23-15-17-10-8-16(14-20)9-11-17;/h3-11H,2,12-13,15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 466.39 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111373744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).