1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C17H38IN5S — CID 111610195

IUPAC1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCC(C)(C)SC)CC1.I
InChIInChI=1S/C17H37N5S.HI/c1-7-21-8-10-22(11-9-21)13-15(2)12-19-16(18-5)20-14-17(3,4)23-6;/h15H,7-14H2,1-6H3,(H2,18,19,20);1H
InChIKeyKTRQWPFTXYGXOT-UHFFFAOYSA-N
MW471.50 g/mol
LogP2.18
Rot. Bonds8

About 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111610195) has the molecular formula C17H38IN5S and a molecular weight of 471.50 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111610195
Molecular FormulaC17H38IN5S
Molecular Weight471.50 g/mol
Exact Mass471.19
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCC(C)(C)SC)CC1.I
InChIInChI=1S/C17H37N5S.HI/c1-7-21-8-10-22(11-9-21)13-15(2)12-19-16(18-5)20-14-17(3,4)23-6;/h15H,7-14H2,1-6H3,(H2,18,19,20);1H
InChIKeyKTRQWPFTXYGXOT-UHFFFAOYSA-N
XLogP2.18
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002640
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161790
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111610974
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111247702
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111608009
1-(3-ethoxypropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111223155
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957096
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856343
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine
CID 111195298
1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111944741
1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111233702
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111265504

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111610195) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCN1CCN(CC(C)CN/C(=N/C)NCC(C)(C)SC)CC1.I.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is KTRQWPFTXYGXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5S.HI/c1-7-21-8-10-22(11-9-21)13-15(2)12-19-16(18-5)20-14-17(3,4)23-6;/h15H,7-14H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 471.50 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111610195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).