2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine

C19H31N3O3S — CID 110050980

IUPAC2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCSCCN/C(=N\CC1COC2(CCCCC2)O1)NCCc1ccco1
InChIInChI=1S/C19H31N3O3S/c1-26-13-11-21-18(20-10-7-16-6-5-12-23-16)22-14-17-15-24-19(25-17)8-3-2-4-9-19/h5-6,12,17H,2-4,7-11,13-15H2,1H3,(H2,20,21,22)
InChIKeyCGIDFMYNNIMWLD-UHFFFAOYSA-N
MW381.54 g/mol
LogP2.80
Rot. Bonds8

About 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine

2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine (PubChem CID 110050980) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
PubChem CID110050980
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCSCCN/C(=N\CC1COC2(CCCCC2)O1)NCCc1ccco1
InChIInChI=1S/C19H31N3O3S/c1-26-13-11-21-18(20-10-7-16-6-5-12-23-16)22-14-17-15-24-19(25-17)8-3-2-4-9-19/h5-6,12,17H,2-4,7-11,13-15H2,1H3,(H2,20,21,22)
InChIKeyCGIDFMYNNIMWLD-UHFFFAOYSA-N
XLogP2.80
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
CID 110052852
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide
CID 110052427
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide
CID 110059421
2-[[[2-(furan-2-yl)ethylamino]-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110051362
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
CID 110052742
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034140
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111651764
2-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-3-(3-methylsulfanylpropyl)guanidine
CID 75423196
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-pentylguanidine
CID 111538242
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 110051527
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(furan-2-ylmethyl)oxamide
CID 7646991
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111343623

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine (CID 110050980) is 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine is CSCCN/C(=N\CC1COC2(CCCCC2)O1)NCCc1ccco1.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is CGIDFMYNNIMWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-26-13-11-21-18(20-10-7-16-6-5-12-23-16)22-14-17-15-24-19(25-17)8-3-2-4-9-19/h5-6,12,17H,2-4,7-11,13-15H2,1H3,(H2,20,21,22).
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine?
2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 381.54 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 110050980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).