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

C15H28IN5S — CID 109422243

IUPAC3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)N(C)Cc1csc(C)n1)C1CC1.I
InChIInChI=1S/C15H27N5S.HI/c1-5-20(14-6-7-14)9-8-17-15(16-3)19(4)10-13-11-21-12(2)18-13;/h11,14H,5-10H2,1-4H3,(H,16,17);1H
InChIKeyYNJGFXVDHZMURS-UHFFFAOYSA-N
MW437.40 g/mol
LogP2.56
Rot. Bonds7

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

3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109422243) has the molecular formula C15H28IN5S and a molecular weight of 437.40 g/mol. Its IUPAC name is 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109422243
Molecular FormulaC15H28IN5S
Molecular Weight437.40 g/mol
Exact Mass437.11
IUPAC Name3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)N(C)Cc1csc(C)n1)C1CC1.I
InChIInChI=1S/C15H27N5S.HI/c1-5-20(14-6-7-14)9-8-17-15(16-3)19(4)10-13-11-21-12(2)18-13;/h11,14H,5-10H2,1-4H3,(H,16,17);1H
InChIKeyYNJGFXVDHZMURS-UHFFFAOYSA-N
XLogP2.56
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.56
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-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934821
3-[4-(diethylamino)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422331
1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425049
3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424481
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287484
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420918
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489
3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421407
3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422304
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420853
1,2-dimethyl-3-(5-methylhexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420791

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109422243) is 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN(CCN/C(=N\C)N(C)Cc1csc(C)n1)C1CC1.I.
What is the InChIKey of 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is YNJGFXVDHZMURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5S.HI/c1-5-20(14-6-7-14)9-8-17-15(16-3)19(4)10-13-11-21-12(2)18-13;/h11,14H,5-10H2,1-4H3,(H,16,17);1H.
What are the key properties of 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 437.40 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109422243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).