2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C16H29IN4OS — CID 109385524

IUPAC2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1sc(C)nc1C)N(C)CC1CCOC1.I
InChIInChI=1S/C16H28N4OS.HI/c1-5-17-16(20(4)10-14-7-9-21-11-14)18-8-6-15-12(2)19-13(3)22-15;/h14H,5-11H2,1-4H3,(H,17,18);1H
InChIKeyJMYPZFNUPPMDRA-UHFFFAOYSA-N
MW452.41 g/mol
LogP2.85
Rot. Bonds6

About 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385524) has the molecular formula C16H29IN4OS and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109385524
Molecular FormulaC16H29IN4OS
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC Name2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1sc(C)nc1C)N(C)CC1CCOC1.I
InChIInChI=1S/C16H28N4OS.HI/c1-5-17-16(20(4)10-14-7-9-21-11-14)18-8-6-15-12(2)19-13(3)22-15;/h14H,5-11H2,1-4H3,(H,17,18);1H
InChIKeyJMYPZFNUPPMDRA-UHFFFAOYSA-N
XLogP2.85
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382670
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109384984
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382158
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383402
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385719
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109386106
3-ethyl-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383509
3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382682

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385524) is 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCc1sc(C)nc1C)N(C)CC1CCOC1.I.
What is the InChIKey of 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is JMYPZFNUPPMDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.HI/c1-5-17-16(20(4)10-14-7-9-21-11-14)18-8-6-15-12(2)19-13(3)22-15;/h14H,5-11H2,1-4H3,(H,17,18);1H.
What are the key properties of 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 452.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).