2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C19H37IN4OS — CID 111715924

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCc1csc(C(C)C)n1.I
InChIInChI=1S/C19H36N4OS.HI/c1-6-19(7-2,10-12-24)14-22-18(20-8-3)21-11-9-16-13-25-17(23-16)15(4)5;/h13,15,24H,6-12,14H2,1-5H3,(H2,20,21,22);1H
InChIKeyVPZHHILCXMRLMX-UHFFFAOYSA-N
MW496.50 g/mol
LogP4.17
Rot. Bonds11

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111715924) has the molecular formula C19H37IN4OS and a molecular weight of 496.50 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111715924
Molecular FormulaC19H37IN4OS
Molecular Weight496.50 g/mol
Exact Mass496.17
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCc1csc(C(C)C)n1.I
InChIInChI=1S/C19H36N4OS.HI/c1-6-19(7-2,10-12-24)14-22-18(20-8-3)21-11-9-16-13-25-17(23-16)15(4)5;/h13,15,24H,6-12,14H2,1-5H3,(H2,20,21,22);1H
InChIKeyVPZHHILCXMRLMX-UHFFFAOYSA-N
XLogP4.17
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 54.17
H-Bond Donors ≤ 53
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

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111607352
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111607353
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111712000
1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939158
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111662143
1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617000
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110937929
1-tert-butyl-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111547093
tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate
CID 111886249
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111664964
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111716507
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111362166

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111715924) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCCc1csc(C(C)C)n1.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VPZHHILCXMRLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4OS.HI/c1-6-19(7-2,10-12-24)14-22-18(20-8-3)21-11-9-16-13-25-17(23-16)15(4)5;/h13,15,24H,6-12,14H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 496.50 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111715924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).