1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine

C17H23N3OS2 — CID 110058906

IUPAC1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESc1coc(CCN/C(=N\Cc2cccs2)NCC2CCCS2)c1
InChIInChI=1S/C17H23N3OS2/c1-4-14(21-9-1)7-8-18-17(19-12-15-5-2-10-22-15)20-13-16-6-3-11-23-16/h1-2,4-5,9-10,16H,3,6-8,11-13H2,(H2,18,19,20)
InChIKeyBLVQOUOZYDDAOH-UHFFFAOYSA-N
MW349.53 g/mol
LogP3.51
Rot. Bonds7

About 1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine

1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 110058906) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
PubChem CID110058906
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESc1coc(CCN/C(=N\Cc2cccs2)NCC2CCCS2)c1
InChIInChI=1S/C17H23N3OS2/c1-4-14(21-9-1)7-8-18-17(19-12-15-5-2-10-22-15)20-13-16-6-3-11-23-16/h1-2,4-5,9-10,16H,3,6-8,11-13H2,(H2,18,19,20)
InChIKeyBLVQOUOZYDDAOH-UHFFFAOYSA-N
XLogP3.51
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine
CID 110058896
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110958702
1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111255389
1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111516762
1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111304565
1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110056472
1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111354802
1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111188204
1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111002250
1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110060310
1-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110056178
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111316120

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine (CID 110058906) is 1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine is c1coc(CCN/C(=N\Cc2cccs2)NCC2CCCS2)c1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is BLVQOUOZYDDAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-4-14(21-9-1)7-8-18-17(19-12-15-5-2-10-22-15)20-13-16-6-3-11-23-16/h1-2,4-5,9-10,16H,3,6-8,11-13H2,(H2,18,19,20).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 349.53 g/mol, XLogP of 3.51, 7 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)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 110058906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).