1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine

C20H34N6OS2 — CID 109418744

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCc1nnc(SC)n1CC(C)C
InChIInChI=1S/C20H34N6OS2/c1-6-21-18(23-14-20(4,27)16-9-8-12-29-16)22-11-7-10-17-24-25-19(28-5)26(17)13-15(2)3/h8-9,12,15,27H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyFPWGVMAHCGKNGF-UHFFFAOYSA-N
MW438.67 g/mol
LogP3.11
Rot. Bonds11

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine (PubChem CID 109418744) has the molecular formula C20H34N6OS2 and a molecular weight of 438.67 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
PubChem CID109418744
Molecular FormulaC20H34N6OS2
Molecular Weight438.67 g/mol
Exact Mass438.22
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCc1nnc(SC)n1CC(C)C
InChIInChI=1S/C20H34N6OS2/c1-6-21-18(23-14-20(4,27)16-9-8-12-29-16)22-11-7-10-17-24-25-19(28-5)26(17)13-15(2)3/h8-9,12,15,27H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyFPWGVMAHCGKNGF-UHFFFAOYSA-N
XLogP3.11
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.67
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111664138
2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 110954617
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 109420424
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349012
1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704339
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111710950
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582400
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
CID 109419542
1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111943090
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111534968

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine (CID 109418744) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCCc1nnc(SC)n1CC(C)C.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The InChIKey is FPWGVMAHCGKNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6OS2/c1-6-21-18(23-14-20(4,27)16-9-8-12-29-16)22-11-7-10-17-24-25-19(28-5)26(17)13-15(2)3/h8-9,12,15,27H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine has a molecular weight of 438.67 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine is sourced from PubChem (CID 109418744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).