1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide

C19H32IN3OS — CID 111827584

IUPAC1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NCCc1ccccc1.I
InChIInChI=1S/C19H31N3OS.HI/c1-3-20-18(21-13-10-17-8-6-5-7-9-17)22-16-19(24-4-2)11-14-23-15-12-19;/h5-9H,3-4,10-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyKXEAOVXKJUTUBH-UHFFFAOYSA-N
MW477.46 g/mol
LogP3.70
Rot. Bonds8

About 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide

1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111827584) has the molecular formula C19H32IN3OS and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111827584
Molecular FormulaC19H32IN3OS
Molecular Weight477.46 g/mol
Exact Mass477.13
IUPAC Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NCCc1ccccc1.I
InChIInChI=1S/C19H31N3OS.HI/c1-3-20-18(21-13-10-17-8-6-5-7-9-17)22-16-19(24-4-2)11-14-23-15-12-19;/h5-9H,3-4,10-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyKXEAOVXKJUTUBH-UHFFFAOYSA-N
XLogP3.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.70
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 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)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-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111829100
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111828100
2-benzyl-1-ethyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine
CID 111826052
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111832191
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111826353
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111829387
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111230242
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111832445
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
CID 111197048
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111356639
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198438

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide (CID 111827584) is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CC1(SCC)CCOCC1)NCCc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is KXEAOVXKJUTUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS.HI/c1-3-20-18(21-13-10-17-8-6-5-7-9-17)22-16-19(24-4-2)11-14-23-15-12-19;/h5-9H,3-4,10-16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 477.46 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111827584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).