3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C21H38IN5S — CID 111299066

IUPAC3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C21H37N5S.HI/c1-5-22-21(25(3)18-19-8-10-20(27-4)11-9-19)23-12-6-7-13-26-16-14-24(2)15-17-26;/h8-11H,5-7,12-18H2,1-4H3,(H,22,23);1H
InChIKeySQYQQPLWGDCTGM-UHFFFAOYSA-N
MW519.54 g/mol
LogP3.45
Rot. Bonds9

About 3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111299066) has the molecular formula C21H38IN5S and a molecular weight of 519.54 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111299066
Molecular FormulaC21H38IN5S
Molecular Weight519.54 g/mol
Exact Mass519.19
IUPAC Name3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C21H37N5S.HI/c1-5-22-21(25(3)18-19-8-10-20(27-4)11-9-19)23-12-6-7-13-26-16-14-24(2)15-17-26;/h8-11H,5-7,12-18H2,1-4H3,(H,22,23);1H
InChIKeySQYQQPLWGDCTGM-UHFFFAOYSA-N
XLogP3.45
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]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

3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111299530
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111289734
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299523
3-ethyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299471
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184
3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111298857
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111159773
1-benzyl-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 110950702
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299368
3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299116
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111241306

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111299066) is 3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\CCCCN1CCN(C)CC1)N(C)Cc1ccc(SC)cc1.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SQYQQPLWGDCTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5S.HI/c1-5-22-21(25(3)18-19-8-10-20(27-4)11-9-19)23-12-6-7-13-26-16-14-24(2)15-17-26;/h8-11H,5-7,12-18H2,1-4H3,(H,22,23);1H.
What are the key properties of 3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 519.54 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).