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

C12H19IN6S — CID 111065921

IUPAC2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCn1cnnc1C/N=C(\N)NCCc1cccs1.I
InChIInChI=1S/C12H18N6S.HI/c1-2-18-9-16-17-11(18)8-15-12(13)14-6-5-10-4-3-7-19-10;/h3-4,7,9H,2,5-6,8H2,1H3,(H3,13,14,15);1H
InChIKeyVTNIROMHJIBWEN-UHFFFAOYSA-N
MW406.30 g/mol
LogP1.62
Rot. Bonds6

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

2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111065921) has the molecular formula C12H19IN6S and a molecular weight of 406.30 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111065921
Molecular FormulaC12H19IN6S
Molecular Weight406.30 g/mol
Exact Mass406.04
IUPAC Name2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCn1cnnc1C/N=C(\N)NCCc1cccs1.I
InChIInChI=1S/C12H18N6S.HI/c1-2-18-9-16-17-11(18)8-15-12(13)14-6-5-10-4-3-7-19-10;/h3-4,7,9H,2,5-6,8H2,1H3,(H3,13,14,15);1H
InChIKeyVTNIROMHJIBWEN-UHFFFAOYSA-N
XLogP1.62
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 51.62
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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350415
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350416
2-[(2-methyltetrazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 120603223
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111820141
2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111911568
2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111079364
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine
CID 106304216
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111054119
2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111059984
2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111813602

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111065921) is 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCn1cnnc1C/N=C(\N)NCCc1cccs1.I.
What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is VTNIROMHJIBWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S.HI/c1-2-18-9-16-17-11(18)8-15-12(13)14-6-5-10-4-3-7-19-10;/h3-4,7,9H,2,5-6,8H2,1H3,(H3,13,14,15);1H.
What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 406.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111065921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).