2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine

C20H27N3OS — CID 110059424

IUPAC2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine
SMILESCC1(CN/C(=N/Cc2ccccc2)NCCc2ccco2)CCCS1
InChIInChI=1S/C20H27N3OS/c1-20(11-6-14-25-20)16-23-19(21-12-10-18-9-5-13-24-18)22-15-17-7-3-2-4-8-17/h2-5,7-9,13H,6,10-12,14-16H2,1H3,(H2,21,22,23)
InChIKeyDSTQWBFFZFBHKE-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.84
Rot. Bonds7

About 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine (PubChem CID 110059424) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine
PubChem CID110059424
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine
SMILESCC1(CN/C(=N/Cc2ccccc2)NCCc2ccco2)CCCS1
InChIInChI=1S/C20H27N3OS/c1-20(11-6-14-25-20)16-23-19(21-12-10-18-9-5-13-24-18)22-15-17-7-3-2-4-8-17/h2-5,7-9,13H,6,10-12,14-16H2,1H3,(H2,21,22,23)
InChIKeyDSTQWBFFZFBHKE-UHFFFAOYSA-N
XLogP3.84
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.84
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

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111789952
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide
CID 110059421
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide
CID 110052755
1-[2-(furan-2-yl)ethyl]-3-[(2-methyloxolan-2-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 110058488
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187993
2-benzyl-1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110059651
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711473
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine
CID 110060128
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111777402
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111355286
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide
CID 110052841

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine?
The IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine (CID 110059424) is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine is CC1(CN/C(=N/Cc2ccccc2)NCCc2ccco2)CCCS1.
What is the InChIKey of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine?
The InChIKey is DSTQWBFFZFBHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-20(11-6-14-25-20)16-23-19(21-12-10-18-9-5-13-24-18)22-15-17-7-3-2-4-8-17/h2-5,7-9,13H,6,10-12,14-16H2,1H3,(H2,21,22,23).
What are the key properties of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine?
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine has a molecular weight of 357.52 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine is sourced from PubChem (CID 110059424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).