1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

C20H21FN4S — CID 111985497

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCc1cc(C#N)ccc1F)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C20H21FN4S/c1-23-19(24-13-16-11-15(12-22)7-8-18(16)21)25-14-20(9-10-20)26-17-5-3-2-4-6-17/h2-8,11H,9-10,13-14H2,1H3,(H2,23,24,25)
InChIKeyUKHVOTHDLNSJQI-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.69
Rot. Bonds6

About 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (PubChem CID 111985497) has the molecular formula C20H21FN4S and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
PubChem CID111985497
Molecular FormulaC20H21FN4S
Molecular Weight368.48 g/mol
Exact Mass368.15
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCc1cc(C#N)ccc1F)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C20H21FN4S/c1-23-19(24-13-16-11-15(12-22)7-8-18(16)21)25-14-20(9-10-20)26-17-5-3-2-4-6-17/h2-8,11H,9-10,13-14H2,1H3,(H2,23,24,25)
InChIKeyUKHVOTHDLNSJQI-UHFFFAOYSA-N
XLogP3.69
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111988030
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111498354
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111521713
1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111498246
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557721
1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine
CID 111112058
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111521591
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111521609
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610
1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111498691
4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111557048
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111498487

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (CID 111985497) is 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is C/N=C(/NCc1cc(C#N)ccc1F)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The InChIKey is UKHVOTHDLNSJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4S/c1-23-19(24-13-16-11-15(12-22)7-8-18(16)21)25-14-20(9-10-20)26-17-5-3-2-4-6-17/h2-8,11H,9-10,13-14H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine has a molecular weight of 368.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111985497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).