1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine

C15H33N5S — CID 111343669

IUPAC1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCCSC
InChIInChI=1S/C15H33N5S/c1-5-16-15(17-7-12-21-4)18-13-14(3)20-10-8-19(6-2)9-11-20/h14H,5-13H2,1-4H3,(H2,16,17,18)
InChIKeyJJBQWBQIBCVBNO-UHFFFAOYSA-N
MW315.53 g/mol
LogP0.93
Rot. Bonds8

About 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111343669) has the molecular formula C15H33N5S and a molecular weight of 315.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine
PubChem CID111343669
Molecular FormulaC15H33N5S
Molecular Weight315.53 g/mol
Exact Mass315.25
IUPAC Name1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCCSC
InChIInChI=1S/C15H33N5S/c1-5-16-15(17-7-12-21-4)18-13-14(3)20-10-8-19(6-2)9-11-20/h14H,5-13H2,1-4H3,(H2,16,17,18)
InChIKeyJJBQWBQIBCVBNO-UHFFFAOYSA-N
XLogP0.93
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.53
LogP ≤ 50.93
H-Bond Donors ≤ 52
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'}

Analyze 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine 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-[2-(4-ethylpiperazin-1-yl)propyl]-3-hexylguanidine
CID 111161545
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943250
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111222336
1-(3-cyclopentylpropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine
CID 111946897
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343670
1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111345869
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-methylsulfanylethyl)guanidine
CID 111346065
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111882274
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111353541
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111409982
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170502
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylcyclohexyl)guanidine
CID 111255723

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine (CID 111343669) is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\CC(C)N1CCN(CC)CC1)NCCSC.
What is the InChIKey of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is JJBQWBQIBCVBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N5S/c1-5-16-15(17-7-12-21-4)18-13-14(3)20-10-8-19(6-2)9-11-20/h14H,5-13H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine?
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 315.53 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111343669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).