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

C15H25IN6S — CID 111673441

IUPAC1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NCC(C)Cc1cccs1.I
InChIInChI=1S/C15H24N6S.HI/c1-4-16-15(18-10-14-20-19-11-21(14)3)17-9-12(2)8-13-6-5-7-22-13;/h5-7,11-12H,4,8-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyHVGOVLFOGFJKAP-UHFFFAOYSA-N
MW448.38 g/mol
LogP2.43
Rot. Bonds7

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

1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111673441) has the molecular formula C15H25IN6S and a molecular weight of 448.38 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111673441
Molecular FormulaC15H25IN6S
Molecular Weight448.38 g/mol
Exact Mass448.09
IUPAC Name1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NCC(C)Cc1cccs1.I
InChIInChI=1S/C15H24N6S.HI/c1-4-16-15(18-10-14-20-19-11-21(14)3)17-9-12(2)8-13-6-5-7-22-13;/h5-7,11-12H,4,8-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyHVGOVLFOGFJKAP-UHFFFAOYSA-N
XLogP2.43
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 52.43
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-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674359
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111673857
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673470
1-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674225
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111674190
1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 75369595
4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111673409
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 111126417
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637111
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111673441) is 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1C)NCC(C)Cc1cccs1.I.
What is the InChIKey of 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HVGOVLFOGFJKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6S.HI/c1-4-16-15(18-10-14-20-19-11-21(14)3)17-9-12(2)8-13-6-5-7-22-13;/h5-7,11-12H,4,8-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 448.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111673441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).