1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine

C17H28N6S — CID 111511174

IUPAC1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine
SMILESCCCCN(C)/C(=N\Cc1cccs1)NCCn1cnnc1CC
InChIInChI=1S/C17H28N6S/c1-4-6-10-22(3)17(19-13-15-8-7-12-24-15)18-9-11-23-14-20-21-16(23)5-2/h7-8,12,14H,4-6,9-11,13H2,1-3H3,(H,18,19)
InChIKeyYMWYQKMAMJSCAX-UHFFFAOYSA-N
MW348.52 g/mol
LogP2.78
Rot. Bonds9

About 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine

1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111511174) has the molecular formula C17H28N6S and a molecular weight of 348.52 g/mol. Its IUPAC name is 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111511174
Molecular FormulaC17H28N6S
Molecular Weight348.52 g/mol
Exact Mass348.21
IUPAC Name1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine
SMILESCCCCN(C)/C(=N\Cc1cccs1)NCCn1cnnc1CC
InChIInChI=1S/C17H28N6S/c1-4-6-10-22(3)17(19-13-15-8-7-12-24-15)18-9-11-23-14-20-21-16(23)5-2/h7-8,12,14H,4-6,9-11,13H2,1-3H3,(H,18,19)
InChIKeyYMWYQKMAMJSCAX-UHFFFAOYSA-N
XLogP2.78
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
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

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111513992
2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111511146
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111513991
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111514365
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine
CID 111517159
1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111511127
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111514789
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine
CID 111511134
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111513582
1,2-dibenzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111492611
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-pyrimidin-2-yl-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111512403
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111514168

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine (CID 111511174) is 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine is CCCCN(C)/C(=N\Cc1cccs1)NCCn1cnnc1CC.
What is the InChIKey of 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is YMWYQKMAMJSCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6S/c1-4-6-10-22(3)17(19-13-15-8-7-12-24-15)18-9-11-23-14-20-21-16(23)5-2/h7-8,12,14H,4-6,9-11,13H2,1-3H3,(H,18,19).
What are the key properties of 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine?
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 348.52 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111511174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).