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

C19H29IN4OS — CID 111223964

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sc(-c2ccccc2)nc1C)NCCCOCC.I
InChIInChI=1S/C19H28N4OS.HI/c1-4-20-19(21-12-9-13-24-5-2)22-14-17-15(3)23-18(25-17)16-10-7-6-8-11-16;/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyDYNJVPYPOJTOOY-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.22
Rot. Bonds9

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

1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111223964) has the molecular formula C19H29IN4OS and a molecular weight of 488.44 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111223964
Molecular FormulaC19H29IN4OS
Molecular Weight488.44 g/mol
Exact Mass488.11
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sc(-c2ccccc2)nc1C)NCCCOCC.I
InChIInChI=1S/C19H28N4OS.HI/c1-4-20-19(21-12-9-13-24-5-2)22-14-17-15(3)23-18(25-17)16-10-7-6-8-11-16;/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyDYNJVPYPOJTOOY-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
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

1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propylguanidine
CID 111227453
1-(cyclopropylmethyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111868368
N-[2-[[N-ethyl-N'-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927326
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine
CID 111849852
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193412
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111532513
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111777015
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111716148
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(3-phenylsulfanylpropyl)guanidine
CID 111774626
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111224826
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111224638
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111141092

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111223964) is 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1sc(-c2ccccc2)nc1C)NCCCOCC.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is DYNJVPYPOJTOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS.HI/c1-4-20-19(21-12-9-13-24-5-2)22-14-17-15(3)23-18(25-17)16-10-7-6-8-11-16;/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111223964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).