1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

C21H33FN6OS — CID 111515150

IUPAC1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCOCCCN/C(=N\CCCSc1ccc(F)cc1)NCCn1cnnc1CC
InChIInChI=1S/C21H33FN6OS/c1-3-20-27-26-17-28(20)14-13-25-21(23-11-5-15-29-4-2)24-12-6-16-30-19-9-7-18(22)8-10-19/h7-10,17H,3-6,11-16H2,1-2H3,(H2,23,24,25)
InChIKeyCPGBNFBUIDGRKB-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.12
Rot. Bonds14

About 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (PubChem CID 111515150) has the molecular formula C21H33FN6OS and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
PubChem CID111515150
Molecular FormulaC21H33FN6OS
Molecular Weight436.60 g/mol
Exact Mass436.24
IUPAC Name1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCOCCCN/C(=N\CCCSc1ccc(F)cc1)NCCn1cnnc1CC
InChIInChI=1S/C21H33FN6OS/c1-3-20-27-26-17-28(20)14-13-25-21(23-11-5-15-29-4-2)24-12-6-16-30-19-9-7-18(22)8-10-19/h7-10,17H,3-6,11-16H2,1-2H3,(H2,23,24,25)
InChIKeyCPGBNFBUIDGRKB-UHFFFAOYSA-N
XLogP3.12
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111516881
1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111513761
1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111513366
1-(4-ethoxybutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700319
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111700932
1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111513426
2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111514780
1-[1-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515731
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311087
2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111512572
1-[1-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111515730

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (CID 111515150) is 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is CCOCCCN/C(=N\CCCSc1ccc(F)cc1)NCCn1cnnc1CC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The InChIKey is CPGBNFBUIDGRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN6OS/c1-3-20-27-26-17-28(20)14-13-25-21(23-11-5-15-29-4-2)24-12-6-16-30-19-9-7-18(22)8-10-19/h7-10,17H,3-6,11-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine has a molecular weight of 436.60 g/mol, XLogP of 3.12, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is sourced from PubChem (CID 111515150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).