1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide

C11H21IN4OS2 — CID 111825989

IUPAC1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCSc1nccs1)NCCOC.I
InChIInChI=1S/C11H20N4OS2.HI/c1-12-10(14-5-7-16-2)13-4-3-8-17-11-15-6-9-18-11;/h6,9H,3-5,7-8H2,1-2H3,(H2,12,13,14);1H
InChIKeyAFEHJTXVDBBRCT-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.05
Rot. Bonds8

About 1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide

1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide (PubChem CID 111825989) has the molecular formula C11H21IN4OS2 and a molecular weight of 416.35 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
PubChem CID111825989
Molecular FormulaC11H21IN4OS2
Molecular Weight416.35 g/mol
Exact Mass416.02
IUPAC Name1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCSc1nccs1)NCCOC.I
InChIInChI=1S/C11H20N4OS2.HI/c1-12-10(14-5-7-16-2)13-4-3-8-17-11-15-6-9-18-11;/h6,9H,3-5,7-8H2,1-2H3,(H2,12,13,14);1H
InChIKeyAFEHJTXVDBBRCT-UHFFFAOYSA-N
XLogP2.05
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111826935
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111828916
1-(2-methoxyethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111465987
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111832195
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111831224
1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111828224
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 109469548
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111832018
1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111828225
2-methyl-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111832527
1-(2-methoxyethyl)-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 110940746
1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111829023

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide (CID 111825989) is 1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide is C/N=C(/NCCCSc1nccs1)NCCOC.I.
What is the InChIKey of 1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The InChIKey is AFEHJTXVDBBRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS2.HI/c1-12-10(14-5-7-16-2)13-4-3-8-17-11-15-6-9-18-11;/h6,9H,3-5,7-8H2,1-2H3,(H2,12,13,14);1H.
What are the key properties of 1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111825989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).