1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

C23H33FN6S — CID 111611596

IUPAC1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1)NCC(C)(C)SC
InChIInChI=1S/C23H33FN6S/c1-23(2,31-4)17-28-22(25-3)27-16-18-9-10-26-21(15-18)30-13-11-29(12-14-30)20-7-5-19(24)6-8-20/h5-10,15H,11-14,16-17H2,1-4H3,(H2,25,27,28)
InChIKeyWXJKMLJZZPXYPT-UHFFFAOYSA-N
MW444.62 g/mol
LogP3.35
Rot. Bonds7

About 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111611596) has the molecular formula C23H33FN6S and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111611596
Molecular FormulaC23H33FN6S
Molecular Weight444.62 g/mol
Exact Mass444.25
IUPAC Name1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1)NCC(C)(C)SC
InChIInChI=1S/C23H33FN6S/c1-23(2,31-4)17-28-22(25-3)27-16-18-9-10-26-21(15-18)30-13-11-29(12-14-30)20-7-5-19(24)6-8-20/h5-10,15H,11-14,16-17H2,1-4H3,(H2,25,27,28)
InChIKeyWXJKMLJZZPXYPT-UHFFFAOYSA-N
XLogP3.35
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129280
1-cyclopentyl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine
CID 110990749
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953504
1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110944191
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961046
1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine
CID 111943949
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611417
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610506
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111877876
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111947768
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111611872
1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607112

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111611596) is 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is C/N=C(/NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1)NCC(C)(C)SC.
What is the InChIKey of 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is WXJKMLJZZPXYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6S/c1-23(2,31-4)17-28-22(25-3)27-16-18-9-10-26-21(15-18)30-13-11-29(12-14-30)20-7-5-19(24)6-8-20/h5-10,15H,11-14,16-17H2,1-4H3,(H2,25,27,28).
What are the key properties of 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 444.62 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111611596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).