1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine

C16H28N4OS — CID 111762143

IUPAC1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
SMILESC/N=C(\NCCCSC)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C16H28N4OS/c1-17-16(18-8-6-12-22-2)19-13-14(15-7-5-11-21-15)20-9-3-4-10-20/h5,7,11,14H,3-4,6,8-10,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyFODLHCNCBKWEHA-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.33
Rot. Bonds8

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine (PubChem CID 111762143) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
PubChem CID111762143
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
SMILESC/N=C(\NCCCSC)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C16H28N4OS/c1-17-16(18-8-6-12-22-2)19-13-14(15-7-5-11-21-15)20-9-3-4-10-20/h5,7,11,14H,3-4,6,8-10,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyFODLHCNCBKWEHA-UHFFFAOYSA-N
XLogP2.33
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.33
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'}

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Related Compounds

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111008255
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975494
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111007345
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111303943
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001979
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111007793
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111303780
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007978
N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111008135

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine (CID 111762143) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine is C/N=C(\NCCCSC)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The InChIKey is FODLHCNCBKWEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-17-16(18-8-6-12-22-2)19-13-14(15-7-5-11-21-15)20-9-3-4-10-20/h5,7,11,14H,3-4,6,8-10,12-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine has a molecular weight of 324.49 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111762143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).