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

C16H32IN5S — CID 109425361

IUPAC2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(CC)CC)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C16H31N5S.HI/c1-7-17-16(18-10-13(4)21(8-2)9-3)20(6)11-15-12-22-14(5)19-15;/h12-13H,7-11H2,1-6H3,(H,17,18);1H
InChIKeyQQJPIQSGTSEPNC-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.20
Rot. Bonds8

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

2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109425361) has the molecular formula C16H32IN5S and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109425361
Molecular FormulaC16H32IN5S
Molecular Weight453.44 g/mol
Exact Mass453.14
IUPAC Name2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(CC)CC)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C16H31N5S.HI/c1-7-17-16(18-10-13(4)21(8-2)9-3)20(6)11-15-12-22-14(5)19-15;/h12-13H,7-11H2,1-6H3,(H,17,18);1H
InChIKeyQQJPIQSGTSEPNC-UHFFFAOYSA-N
XLogP3.20
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.20
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

2-[2-(diethylamino)propyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109457195
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422471
2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421889
3-ethyl-2-(2-methoxy-2-phenylethyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421375
3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423177
3-ethyl-1-methyl-2-[2-(3-methylbutoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424241
3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424696
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109423057
3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422508
3-ethyl-1-methyl-2-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424283

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109425361) is 2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N(CC)CC)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is QQJPIQSGTSEPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5S.HI/c1-7-17-16(18-10-13(4)21(8-2)9-3)20(6)11-15-12-22-14(5)19-15;/h12-13H,7-11H2,1-6H3,(H,17,18);1H.
What are the key properties of 2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 453.44 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109425361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).