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

C19H29IN4OS — CID 111777015

IUPAC2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sc(C)nc1C)NCCCCOc1ccccc1.I
InChIInChI=1S/C19H28N4OS.HI/c1-4-20-19(22-14-18-15(2)23-16(3)25-18)21-12-8-9-13-24-17-10-6-5-7-11-17;/h5-7,10-11H,4,8-9,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyQCPVDOBYXBQGOK-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.29
Rot. Bonds9

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

2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide (PubChem CID 111777015) has the molecular formula C19H29IN4OS and a molecular weight of 488.44 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
PubChem CID111777015
Molecular FormulaC19H29IN4OS
Molecular Weight488.44 g/mol
Exact Mass488.11
IUPAC Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sc(C)nc1C)NCCCCOc1ccccc1.I
InChIInChI=1S/C19H28N4OS.HI/c1-4-20-19(22-14-18-15(2)23-16(3)25-18)21-12-8-9-13-24-17-10-6-5-7-11-17;/h5-7,10-11H,4,8-9,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyQCPVDOBYXBQGOK-UHFFFAOYSA-N
XLogP4.29
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111774502
1-[2-(4-chlorophenoxy)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
CID 111775824
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(3-phenylsulfanylpropyl)guanidine
CID 111774626
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111772100
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111223964
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004624
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111771522
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111775538
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propylguanidine
CID 111227453
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111764606
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111764207
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111832548

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide (CID 111777015) is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide is CCN/C(=N\Cc1sc(C)nc1C)NCCCCOc1ccccc1.I.
What is the InChIKey of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The InChIKey is QCPVDOBYXBQGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS.HI/c1-4-20-19(22-14-18-15(2)23-16(3)25-18)21-12-8-9-13-24-17-10-6-5-7-11-17;/h5-7,10-11H,4,8-9,12-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111777015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).