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

C12H19IN6S — CID 111704928

IUPAC2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1sccc1C)NCc1ncnn1C.I
InChIInChI=1S/C12H18N6S.HI/c1-9-4-5-19-10(9)6-14-12(13-2)15-7-11-16-8-17-18(11)3;/h4-5,8H,6-7H2,1-3H3,(H2,13,14,15);1H
InChIKeyJSOOUGFYOYKMPL-UHFFFAOYSA-N
MW406.30 g/mol
LogP1.67
Rot. Bonds4

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

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111704928) has the molecular formula C12H19IN6S and a molecular weight of 406.30 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111704928
Molecular FormulaC12H19IN6S
Molecular Weight406.30 g/mol
Exact Mass406.04
IUPAC Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1sccc1C)NCc1ncnn1C.I
InChIInChI=1S/C12H18N6S.HI/c1-9-4-5-19-10(9)6-14-12(13-2)15-7-11-16-8-17-18(11)3;/h4-5,8H,6-7H2,1-3H3,(H2,13,14,15);1H
InChIKeyJSOOUGFYOYKMPL-UHFFFAOYSA-N
XLogP1.67
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 51.67
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'}

Analyze 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide
CID 111706572
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893970
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706584
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111893748
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708160
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706837
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417124
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707706
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109406984
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705607
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 119149586

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111704928) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1sccc1C)NCc1ncnn1C.I.
What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is JSOOUGFYOYKMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S.HI/c1-9-4-5-19-10(9)6-14-12(13-2)15-7-11-16-8-17-18(11)3;/h4-5,8H,6-7H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 406.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111704928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).