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

C16H25N3OS — CID 110058896

IUPAC1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine
SMILESC=C(C)C/N=C(\NCCc1ccco1)NCC1CCCS1
InChIInChI=1S/C16H25N3OS/c1-13(2)11-18-16(19-12-15-6-4-10-21-15)17-8-7-14-5-3-9-20-14/h3,5,9,15H,1,4,6-8,10-12H2,2H3,(H2,17,18,19)
InChIKeyZABBDOKECUTQQL-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.83
Rot. Bonds7

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

1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine (PubChem CID 110058896) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine
PubChem CID110058896
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine
SMILESC=C(C)C/N=C(\NCCc1ccco1)NCC1CCCS1
InChIInChI=1S/C16H25N3OS/c1-13(2)11-18-16(19-12-15-6-4-10-21-15)17-8-7-14-5-3-9-20-14/h3,5,9,15H,1,4,6-8,10-12H2,2H3,(H2,17,18,19)
InChIKeyZABBDOKECUTQQL-UHFFFAOYSA-N
XLogP2.83
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.83
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110058906
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110991950
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111355244
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
1-[2-(2-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111354308
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide
CID 110058907
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-(thiolan-2-ylmethyl)guanidine
CID 110058914
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019156
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 110050529
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-(2-methylprop-2-enyl)guanidine
CID 110054348
1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110986955
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111353481

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine (CID 110058896) is 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine is C=C(C)C/N=C(\NCCc1ccco1)NCC1CCCS1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine?
The InChIKey is ZABBDOKECUTQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-13(2)11-18-16(19-12-15-6-4-10-21-15)17-8-7-14-5-3-9-20-14/h3,5,9,15H,1,4,6-8,10-12H2,2H3,(H2,17,18,19).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine has a molecular weight of 307.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine is sourced from PubChem (CID 110058896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).