1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine

C19H28N4OS2 — CID 110052002

IUPAC1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine
SMILESCSCC/N=C(\NCCc1ccco1)NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C19H28N4OS2/c1-25-14-12-22-19(20-10-8-15-5-4-13-24-15)21-11-9-18-23-16-6-2-3-7-17(16)26-18/h4-5,13H,2-3,6-12,14H2,1H3,(H2,20,21,22)
InChIKeyXOABQVIQCQJIRP-UHFFFAOYSA-N
MW392.59 g/mol
LogP3.30
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine

1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine (PubChem CID 110052002) has the molecular formula C19H28N4OS2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine
PubChem CID110052002
Molecular FormulaC19H28N4OS2
Molecular Weight392.59 g/mol
Exact Mass392.17
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine
SMILESCSCC/N=C(\NCCc1ccco1)NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C19H28N4OS2/c1-25-14-12-22-19(20-10-8-15-5-4-13-24-15)21-11-9-18-23-16-6-2-3-7-17(16)26-18/h4-5,13H,2-3,6-12,14H2,1H3,(H2,20,21,22)
InChIKeyXOABQVIQCQJIRP-UHFFFAOYSA-N
XLogP3.30
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 53.30
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'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
CID 110050931
2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110051296
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 110054040
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]furan-2-carboxamide
CID 110461158
1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110058557
1-[2-(furan-2-yl)ethyl]-2-(6-methylsulfanylhexyl)-3-prop-2-enylguanidine
CID 136701213
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-(4-methylsulfonylbutan-2-yl)guanidine;hydroiodide
CID 110059991
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide
CID 110059421
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-propylguanidine
CID 111541292
1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine
CID 110057046
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
CID 110058742

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine (CID 110052002) is 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine is CSCC/N=C(\NCCc1ccco1)NCCc1nc2c(s1)CCCC2.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine?
The InChIKey is XOABQVIQCQJIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS2/c1-25-14-12-22-19(20-10-8-15-5-4-13-24-15)21-11-9-18-23-16-6-2-3-7-17(16)26-18/h4-5,13H,2-3,6-12,14H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine has a molecular weight of 392.59 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine is sourced from PubChem (CID 110052002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).