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

C19H29IN4S — CID 111367986

IUPAC1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)c1ccccc1)NCCc1csc(C)n1.I
InChIInChI=1S/C19H28N4S.HI/c1-4-16(17-9-7-6-8-10-17)13-22-19(20-5-2)21-12-11-18-14-24-15(3)23-18;/h6-10,14,16H,4-5,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyGAAQDTNTHGQOAK-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.36
Rot. Bonds8

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

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide (PubChem CID 111367986) has the molecular formula C19H29IN4S and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
PubChem CID111367986
Molecular FormulaC19H29IN4S
Molecular Weight472.44 g/mol
Exact Mass472.12
IUPAC Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)c1ccccc1)NCCc1csc(C)n1.I
InChIInChI=1S/C19H28N4S.HI/c1-4-16(17-9-7-6-8-10-17)13-22-19(20-5-2)21-12-11-18-14-24-15(3)23-18;/h6-10,14,16H,4-5,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyGAAQDTNTHGQOAK-UHFFFAOYSA-N
XLogP4.36
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.36
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'}

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Related Compounds

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111343228
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111343229
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111875782
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326023
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933606
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934280
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342674
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111998771
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
CID 111796968
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934456

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide (CID 111367986) is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)c1ccccc1)NCCc1csc(C)n1.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide?
The InChIKey is GAAQDTNTHGQOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.HI/c1-4-16(17-9-7-6-8-10-17)13-22-19(20-5-2)21-12-11-18-14-24-15(3)23-18;/h6-10,14,16H,4-5,11-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111367986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).