1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine

C20H28N6O2S — CID 111660579

IUPAC1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCc1cc(C(C)(O)CN/C(=N/Cc2nnc(C)n2C)NCc2cccs2)c(C)o1
InChIInChI=1S/C20H28N6O2S/c1-13-9-17(14(2)28-13)20(4,27)12-23-19(21-10-16-7-6-8-29-16)22-11-18-25-24-15(3)26(18)5/h6-9,27H,10-12H2,1-5H3,(H2,21,22,23)
InChIKeyWFIRLNXJKANRCW-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.54
Rot. Bonds7

About 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111660579) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111660579
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Name1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCc1cc(C(C)(O)CN/C(=N/Cc2nnc(C)n2C)NCc2cccs2)c(C)o1
InChIInChI=1S/C20H28N6O2S/c1-13-9-17(14(2)28-13)20(4,27)12-23-19(21-10-16-7-6-8-29-16)22-11-18-25-24-15(3)26(18)5/h6-9,27H,10-12H2,1-5H3,(H2,21,22,23)
InChIKeyWFIRLNXJKANRCW-UHFFFAOYSA-N
XLogP2.54
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111660979
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)-3-(thiophen-2-ylmethyl)guanidine
CID 111581826
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 119116095
1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111660767
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111660577
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutan-2-yl)-3-(thiophen-2-ylmethyl)guanidine
CID 111001401
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111900538
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methylphenoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111277745
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111366392
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119116589
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110974708

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111660579) is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine is Cc1cc(C(C)(O)CN/C(=N/Cc2nnc(C)n2C)NCc2cccs2)c(C)o1.
What is the InChIKey of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is WFIRLNXJKANRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-13-9-17(14(2)28-13)20(4,27)12-23-19(21-10-16-7-6-8-29-16)22-11-18-25-24-15(3)26(18)5/h6-9,27H,10-12H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 416.55 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111660579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).