1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine

C22H26N4O2S — CID 111831518

IUPAC1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(/NCCCCN1C(=O)c2ccccc2C1=O)NCCSc1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-23-22(25-14-16-29-17-9-3-2-4-10-17)24-13-7-8-15-26-20(27)18-11-5-6-12-19(18)21(26)28/h2-6,9-12H,7-8,13-16H2,1H3,(H2,23,24,25)
InChIKeyLACAUYFCCMZOCC-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.02
Rot. Bonds9

About 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine

1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111831518) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111831518
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(/NCCCCN1C(=O)c2ccccc2C1=O)NCCSc1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-23-22(25-14-16-29-17-9-3-2-4-10-17)24-13-7-8-15-26-20(27)18-11-5-6-12-19(18)21(26)28/h2-6,9-12H,7-8,13-16H2,1H3,(H2,23,24,25)
InChIKeyLACAUYFCCMZOCC-UHFFFAOYSA-N
XLogP3.02
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111827954
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473213
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829404
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373042
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111828408
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111223099
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111829628
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine
CID 109430145
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373377

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine (CID 111831518) is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine is C/N=C(/NCCCCN1C(=O)c2ccccc2C1=O)NCCSc1ccccc1.
What is the InChIKey of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is LACAUYFCCMZOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-23-22(25-14-16-29-17-9-3-2-4-10-17)24-13-7-8-15-26-20(27)18-11-5-6-12-19(18)21(26)28/h2-6,9-12H,7-8,13-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 410.54 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111831518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).