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

C16H23IN4OS2 — CID 111828916

IUPAC1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCSc1nccs1)NCc1ccccc1OC.I
InChIInChI=1S/C16H22N4OS2.HI/c1-17-15(18-8-5-10-22-16-19-9-11-23-16)20-12-13-6-3-4-7-14(13)21-2;/h3-4,6-7,9,11H,5,8,10,12H2,1-2H3,(H2,17,18,20);1H
InChIKeyZLKDHHYYOQIBAR-UHFFFAOYSA-N
MW478.43 g/mol
LogP3.62
Rot. Bonds8

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

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide (PubChem CID 111828916) has the molecular formula C16H23IN4OS2 and a molecular weight of 478.43 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
PubChem CID111828916
Molecular FormulaC16H23IN4OS2
Molecular Weight478.43 g/mol
Exact Mass478.04
IUPAC Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCSc1nccs1)NCc1ccccc1OC.I
InChIInChI=1S/C16H22N4OS2.HI/c1-17-15(18-8-5-10-22-16-19-9-11-23-16)20-12-13-6-3-4-7-14(13)21-2;/h3-4,6-7,9,11H,5,8,10,12H2,1-2H3,(H2,17,18,20);1H
InChIKeyZLKDHHYYOQIBAR-UHFFFAOYSA-N
XLogP3.62
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 53.62
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-methylphenyl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111831224
1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111825989
2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111826935
1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111828224
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111832195
2-methyl-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111832527
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111217223
2-methyl-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111829919
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111832018
1-[3-(4-methoxyphenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217667
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111215477

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide (CID 111828916) is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide is C/N=C(\NCCCSc1nccs1)NCc1ccccc1OC.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The InChIKey is ZLKDHHYYOQIBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2.HI/c1-17-15(18-8-5-10-22-16-19-9-11-23-16)20-12-13-6-3-4-7-14(13)21-2;/h3-4,6-7,9,11H,5,8,10,12H2,1-2H3,(H2,17,18,20);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide has a molecular weight of 478.43 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111828916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).