3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine

C18H28N4OS — CID 110061720

IUPAC3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine
SMILESCC(C)C/N=C(\NCCc1ccco1)N(C)CC(C)c1nccs1
InChIInChI=1S/C18H28N4OS/c1-14(2)12-21-18(20-8-7-16-6-5-10-23-16)22(4)13-15(3)17-19-9-11-24-17/h5-6,9-11,14-15H,7-8,12-13H2,1-4H3,(H,20,21)
InChIKeyNPSBKKYYHORAHY-UHFFFAOYSA-N
MW348.52 g/mol
LogP3.62
Rot. Bonds8

About 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine

3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine (PubChem CID 110061720) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine
PubChem CID110061720
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine
SMILESCC(C)C/N=C(\NCCc1ccco1)N(C)CC(C)c1nccs1
InChIInChI=1S/C18H28N4OS/c1-14(2)12-21-18(20-8-7-16-6-5-10-23-16)22(4)13-15(3)17-19-9-11-24-17/h5-6,9-11,14-15H,7-8,12-13H2,1-4H3,(H,20,21)
InChIKeyNPSBKKYYHORAHY-UHFFFAOYSA-N
XLogP3.62
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
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

3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110061725
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110061707
2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine
CID 110061724
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110051449
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine
CID 110061400
1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine
CID 110053342
N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110050141
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109385768
N-[2-(furan-2-yl)ethyl]-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 110053396
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111777355
3-amino-1-(furan-2-ylmethyl)-1-methyl-2-(2-methylpropyl)guanidine
CID 116513302
2-[2-(furan-2-yl)ethyl]-1-methyl-3-(2-phenylsulfanylethyl)-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 110060981

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine?
The IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine (CID 110061720) is 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine?
The canonical SMILES for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine is CC(C)C/N=C(\NCCc1ccco1)N(C)CC(C)c1nccs1.
What is the InChIKey of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine?
The InChIKey is NPSBKKYYHORAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-14(2)12-21-18(20-8-7-16-6-5-10-23-16)22(4)13-15(3)17-19-9-11-24-17/h5-6,9-11,14-15H,7-8,12-13H2,1-4H3,(H,20,21).
What are the key properties of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine?
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine has a molecular weight of 348.52 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 110061720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).