1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

C14H23IN6S — CID 111516314

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N/C)NC(C)c1cccs1.I
InChIInChI=1S/C14H22N6S.HI/c1-4-13-19-17-10-20(13)8-7-16-14(15-3)18-11(2)12-6-5-9-21-12;/h5-6,9-11H,4,7-8H2,1-3H3,(H2,15,16,18);1H
InChIKeyBKGMIOQTRLEOIA-UHFFFAOYSA-N
MW434.35 g/mol
LogP2.45
Rot. Bonds6

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111516314) has the molecular formula C14H23IN6S and a molecular weight of 434.35 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111516314
Molecular FormulaC14H23IN6S
Molecular Weight434.35 g/mol
Exact Mass434.07
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N/C)NC(C)c1cccs1.I
InChIInChI=1S/C14H22N6S.HI/c1-4-13-19-17-10-20(13)8-7-16-14(15-3)18-11(2)12-6-5-9-21-12;/h5-6,9-11H,4,7-8H2,1-3H3,(H2,15,16,18);1H
InChIKeyBKGMIOQTRLEOIA-UHFFFAOYSA-N
XLogP2.45
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 52.45
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111492574
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111513901
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111514723
1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111515457
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
2-methyl-1-(2-piperidin-1-ylethyl)-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 75420962
1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111515458
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111699303
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494235
2-methyl-1-(2-piperidin-1-ylethyl)-3-(1-thiophen-2-ylethyl)guanidine
CID 75420963
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111494842
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512187

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111516314) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N/C)NC(C)c1cccs1.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is BKGMIOQTRLEOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6S.HI/c1-4-13-19-17-10-20(13)8-7-16-14(15-3)18-11(2)12-6-5-9-21-12;/h5-6,9-11H,4,7-8H2,1-3H3,(H2,15,16,18);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 434.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111516314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).