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

C18H25IN6OS — CID 111366392

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCc1ccc(C(C)N/C(=N/Cc2nnc(C)n2C)NCc2cccs2)o1.I
InChIInChI=1S/C18H24N6OS.HI/c1-12-7-8-16(25-12)13(2)21-18(19-10-15-6-5-9-26-15)20-11-17-23-22-14(3)24(17)4;/h5-9,13H,10-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyQHFUHRGLRUBAEP-UHFFFAOYSA-N
MW500.41 g/mol
LogP3.70
Rot. Bonds6

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111366392) has the molecular formula C18H25IN6OS and a molecular weight of 500.41 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111366392
Molecular FormulaC18H25IN6OS
Molecular Weight500.41 g/mol
Exact Mass500.09
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCc1ccc(C(C)N/C(=N/Cc2nnc(C)n2C)NCc2cccs2)o1.I
InChIInChI=1S/C18H24N6OS.HI/c1-12-7-8-16(25-12)13(2)21-18(19-10-15-6-5-9-26-15)20-11-17-23-22-14(3)24(17)4;/h5-9,13H,10-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyQHFUHRGLRUBAEP-UHFFFAOYSA-N
XLogP3.70
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.41
LogP ≤ 53.70
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

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-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111366388
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
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111655211
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110974708
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111182721
2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364010
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111400665
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939850
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-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111366392) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is Cc1ccc(C(C)N/C(=N/Cc2nnc(C)n2C)NCc2cccs2)o1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is QHFUHRGLRUBAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS.HI/c1-12-7-8-16(25-12)13(2)21-18(19-10-15-6-5-9-26-15)20-11-17-23-22-14(3)24(17)4;/h5-9,13H,10-11H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 500.41 g/mol, XLogP of 3.70, 6 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-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111366392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).