1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C17H24FN5OS — CID 111311102

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCCCc1nc(C)no1
InChIInChI=1S/C17H24FN5OS/c1-13-22-16(24-23-13)5-3-10-20-17(19-2)21-11-4-12-25-15-8-6-14(18)7-9-15/h6-9H,3-5,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyICOUQHAZTUYXPR-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.80
Rot. Bonds9

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111311102) has the molecular formula C17H24FN5OS and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111311102
Molecular FormulaC17H24FN5OS
Molecular Weight365.48 g/mol
Exact Mass365.17
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCCCc1nc(C)no1
InChIInChI=1S/C17H24FN5OS/c1-13-22-16(24-23-13)5-3-10-20-17(19-2)21-11-4-12-25-15-8-6-14(18)7-9-15/h6-9H,3-5,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyICOUQHAZTUYXPR-UHFFFAOYSA-N
XLogP2.80
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111199154
1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 110976051
1-(3,3-diphenylpropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111233701
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenoxyethyl)guanidine
CID 111006261
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135888
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111410310
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111371971
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311369
2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111579813
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111837838
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704707
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403185

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111311102) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is C/N=C(/NCCCSc1ccc(F)cc1)NCCCc1nc(C)no1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is ICOUQHAZTUYXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5OS/c1-13-22-16(24-23-13)5-3-10-20-17(19-2)21-11-4-12-25-15-8-6-14(18)7-9-15/h6-9H,3-5,10-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 365.48 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111311102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).