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

C16H21IN6S2 — CID 111939850

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCc1nnc(CN/C(=N/Cc2ccsc2)NCc2cccs2)n1C.I
InChIInChI=1S/C16H20N6S2.HI/c1-12-20-21-15(22(12)2)10-19-16(17-8-13-5-7-23-11-13)18-9-14-4-3-6-24-14;/h3-7,11H,8-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyQIJIOBVMOYOBSE-UHFFFAOYSA-N
MW488.42 g/mol
LogP3.30
Rot. Bonds6

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939850) has the molecular formula C16H21IN6S2 and a molecular weight of 488.42 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111939850
Molecular FormulaC16H21IN6S2
Molecular Weight488.42 g/mol
Exact Mass488.03
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCc1nnc(CN/C(=N/Cc2ccsc2)NCc2cccs2)n1C.I
InChIInChI=1S/C16H20N6S2.HI/c1-12-20-21-15(22(12)2)10-19-16(17-8-13-5-7-23-11-13)18-9-14-4-3-6-24-14;/h3-7,11H,8-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyQIJIOBVMOYOBSE-UHFFFAOYSA-N
XLogP3.30
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111900538
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111131574
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111182721
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111753860
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-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111860345
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 119116095
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119116589
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111555924
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110974708

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939850) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is Cc1nnc(CN/C(=N/Cc2ccsc2)NCc2cccs2)n1C.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is QIJIOBVMOYOBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S2.HI/c1-12-20-21-15(22(12)2)10-19-16(17-8-13-5-7-23-11-13)18-9-14-4-3-6-24-14;/h3-7,11H,8-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 488.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).