1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C16H31IN4OS — CID 111402200

IUPAC1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCc1csc(C)n1.I
InChIInChI=1S/C16H30N4OS.HI/c1-5-17-16(18-8-6-10-21-11-13(2)3)19-9-7-15-12-22-14(4)20-15;/h12-13H,5-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyXJFZVSZGZZVXPG-UHFFFAOYSA-N
MW454.42 g/mol
LogP3.23
Rot. Bonds10

About 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111402200) has the molecular formula C16H31IN4OS and a molecular weight of 454.42 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111402200
Molecular FormulaC16H31IN4OS
Molecular Weight454.42 g/mol
Exact Mass454.13
IUPAC Name1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCc1csc(C)n1.I
InChIInChI=1S/C16H30N4OS.HI/c1-5-17-16(18-8-6-10-21-11-13(2)3)19-9-7-15-12-22-14(4)20-15;/h12-13H,5-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyXJFZVSZGZZVXPG-UHFFFAOYSA-N
XLogP3.23
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 53.23
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]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-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932726
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932771
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111399983
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111401890
1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933048
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111932318
1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111345815
tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111886654
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111933694
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402097
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111840056

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111402200) is 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(C)C)NCCc1csc(C)n1.I.
What is the InChIKey of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XJFZVSZGZZVXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4OS.HI/c1-5-17-16(18-8-6-10-21-11-13(2)3)19-9-7-15-12-22-14(4)20-15;/h12-13H,5-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 454.42 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111402200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).