1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine

C17H20N6S — CID 111939867

IUPAC1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccnc(-n2ccnc2)c1
InChIInChI=1S/C17H20N6S/c1-2-19-17(22-11-15-4-8-24-12-15)21-10-14-3-5-20-16(9-14)23-7-6-18-13-23/h3-9,12-13H,2,10-11H2,1H3,(H2,19,21,22)
InChIKeyCNDYIRKIHIHTDV-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.58
Rot. Bonds6

About 1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine

1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111939867) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111939867
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccnc(-n2ccnc2)c1
InChIInChI=1S/C17H20N6S/c1-2-19-17(22-11-15-4-8-24-12-15)21-10-14-3-5-20-16(9-14)23-7-6-18-13-23/h3-9,12-13H,2,10-11H2,1H3,(H2,19,21,22)
InChIKeyCNDYIRKIHIHTDV-UHFFFAOYSA-N
XLogP2.58
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939258
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111845416
1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268424
1-[(2-ethoxy-4-pyridinyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111940329
1-ethyl-3-(furan-2-ylmethyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110937670
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111266846
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-(3-methylbutyl)guanidine
CID 110977717
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111230685
1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111127875
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109470851
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295951
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111940619

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine (CID 111939867) is 1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCc1ccnc(-n2ccnc2)c1.
What is the InChIKey of 1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is CNDYIRKIHIHTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-2-19-17(22-11-15-4-8-24-12-15)21-10-14-3-5-20-16(9-14)23-7-6-18-13-23/h3-9,12-13H,2,10-11H2,1H3,(H2,19,21,22).
What are the key properties of 1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 340.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111939867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).