2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

C24H33IN6S — CID 111637393

IUPAC2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)NCC2(c3cccs3)CCCCC2)n1C.I
InChIInChI=1S/C24H32N6S.HI/c1-19-28-29-22(30(19)2)17-26-23(25-16-20-10-5-3-6-11-20)27-18-24(13-7-4-8-14-24)21-12-9-15-31-21;/h3,5-6,9-12,15H,4,7-8,13-14,16-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyOTDDALFMWHYKHL-UHFFFAOYSA-N
MW564.54 g/mol
LogP4.94
Rot. Bonds7

About 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111637393) has the molecular formula C24H33IN6S and a molecular weight of 564.54 g/mol. Its IUPAC name is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111637393
Molecular FormulaC24H33IN6S
Molecular Weight564.54 g/mol
Exact Mass564.15
IUPAC Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)NCC2(c3cccs3)CCCCC2)n1C.I
InChIInChI=1S/C24H32N6S.HI/c1-19-28-29-22(30(19)2)17-26-23(25-16-20-10-5-3-6-11-20)27-18-24(13-7-4-8-14-24)21-12-9-15-31-21;/h3,5-6,9-12,15H,4,7-8,13-14,16-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyOTDDALFMWHYKHL-UHFFFAOYSA-N
XLogP4.94
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 54.94
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-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)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

1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571753
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852434
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637119
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637111
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891578
2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111947628
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957712
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111900538
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899019
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856386
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111131574
1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
CID 111637430

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111637393) is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is Cc1nnc(CN/C(=N\Cc2ccccc2)NCC2(c3cccs3)CCCCC2)n1C.I.
What is the InChIKey of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is OTDDALFMWHYKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6S.HI/c1-19-28-29-22(30(19)2)17-26-23(25-16-20-10-5-3-6-11-20)27-18-24(13-7-4-8-14-24)21-12-9-15-31-21;/h3,5-6,9-12,15H,4,7-8,13-14,16-18H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 564.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111637393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).