2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

C16H22N4OS2 — CID 111826935

IUPAC2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESC/N=C(\NCCCSc1nccs1)NCCOc1ccccc1
InChIInChI=1S/C16H22N4OS2/c1-17-15(18-8-5-12-22-16-20-10-13-23-16)19-9-11-21-14-6-3-2-4-7-14/h2-4,6-7,10,13H,5,8-9,11-12H2,1H3,(H2,17,18,19)
InChIKeyAGSUAIHKSROLED-UHFFFAOYSA-N
MW350.51 g/mol
LogP2.87
Rot. Bonds9

About 2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 111826935) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
PubChem CID111826935
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESC/N=C(\NCCCSc1nccs1)NCCOc1ccccc1
InChIInChI=1S/C16H22N4OS2/c1-17-15(18-8-5-12-22-16-20-10-13-23-16)19-9-11-21-14-6-3-2-4-7-14/h2-4,6-7,10,13H,5,8-9,11-12H2,1H3,(H2,17,18,19)
InChIKeyAGSUAIHKSROLED-UHFFFAOYSA-N
XLogP2.87
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.87
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'}

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Related Compounds

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111832195
1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111825989
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111831224
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111828916
2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111787651
1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111828225
1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111828224
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111832018
2-methyl-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111832527
2-methyl-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111829919
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 109469548
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111006033

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (CID 111826935) is 2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is C/N=C(\NCCCSc1nccs1)NCCOc1ccccc1.
What is the InChIKey of 2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The InChIKey is AGSUAIHKSROLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-17-15(18-8-5-12-22-16-20-10-13-23-16)19-9-11-21-14-6-3-2-4-7-14/h2-4,6-7,10,13H,5,8-9,11-12H2,1H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 350.51 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 111826935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).