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

C15H25IN6OS — CID 110974708

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCOCCCN/C(=N\Cc1nnc(C)n1C)NCc1cccs1.I
InChIInChI=1S/C15H24N6OS.HI/c1-12-19-20-14(21(12)2)11-18-15(16-7-5-8-22-3)17-10-13-6-4-9-23-13;/h4,6,9H,5,7-8,10-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyCRSWTQWWZCCKHI-UHFFFAOYSA-N
MW464.38 g/mol
LogP2.07
Rot. Bonds8

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110974708) has the molecular formula C15H25IN6OS and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID110974708
Molecular FormulaC15H25IN6OS
Molecular Weight464.38 g/mol
Exact Mass464.09
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCOCCCN/C(=N\Cc1nnc(C)n1C)NCc1cccs1.I
InChIInChI=1S/C15H24N6OS.HI/c1-12-19-20-14(21(12)2)11-18-15(16-7-5-8-22-3)17-10-13-6-4-9-23-13;/h4,6,9H,5,7-8,10-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyCRSWTQWWZCCKHI-UHFFFAOYSA-N
XLogP2.07
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111400665
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111005412
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methylphenoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111277745
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111407533
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861019
1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111946723
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215174
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 119116095
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111843309
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutan-2-yl)-3-(thiophen-2-ylmethyl)guanidine
CID 111001401
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111717713

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 110974708) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is COCCCN/C(=N\Cc1nnc(C)n1C)NCc1cccs1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is CRSWTQWWZCCKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6OS.HI/c1-12-19-20-14(21(12)2)11-18-15(16-7-5-8-22-3)17-10-13-6-4-9-23-13;/h4,6,9H,5,7-8,10-11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 464.38 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110974708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).