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

C13H25IN4OS — CID 111758479

IUPAC1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOC)NCCc1sc(C)nc1C.I
InChIInChI=1S/C13H24N4OS.HI/c1-5-14-13(16-8-9-18-4)15-7-6-12-10(2)17-11(3)19-12;/h5-9H2,1-4H3,(H2,14,15,16);1H
InChIKeyJWQALDBLJXTODI-UHFFFAOYSA-N
MW412.34 g/mol
LogP2.12
Rot. Bonds7

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

1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 111758479) has the molecular formula C13H25IN4OS and a molecular weight of 412.34 g/mol. Its IUPAC name is 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID111758479
Molecular FormulaC13H25IN4OS
Molecular Weight412.34 g/mol
Exact Mass412.08
IUPAC Name1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOC)NCCc1sc(C)nc1C.I
InChIInChI=1S/C13H24N4OS.HI/c1-5-14-13(16-8-9-18-4)15-7-6-12-10(2)17-11(3)19-12;/h5-9H2,1-4H3,(H2,14,15,16);1H
InChIKeyJWQALDBLJXTODI-UHFFFAOYSA-N
XLogP2.12
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 52.12
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-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111759049
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111763378
2-(3-butoxypropyl)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111763918
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-pentylguanidine
CID 111760617
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111763616
2-[(4-chlorophenyl)methyl]-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine
CID 111760703
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-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111768785
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111765582
1-ethyl-2-(2-methoxyethyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 110940791
1-ethyl-2,3-bis(2-methoxyethyl)guanidine
CID 110940924

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide (CID 111758479) is 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide is CCN/C(=N\CCOC)NCCc1sc(C)nc1C.I.
What is the InChIKey of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is JWQALDBLJXTODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS.HI/c1-5-14-13(16-8-9-18-4)15-7-6-12-10(2)17-11(3)19-12;/h5-9H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide?
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 412.34 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111758479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).