2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide

C20H33IN6OS — CID 111843193

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(C)cc1CCN/C(=N/Cc1nnc(C)n1C)NCCCSC.I
InChIInChI=1S/C20H32N6OS.HI/c1-15-7-8-18(27-4)17(13-15)9-11-22-20(21-10-6-12-28-5)23-14-19-25-24-16(2)26(19)3;/h7-8,13H,6,9-12,14H2,1-5H3,(H2,21,22,23);1H
InChIKeyXULVLYDBDNBQPW-UHFFFAOYSA-N
MW532.50 g/mol
LogP3.09
Rot. Bonds10

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111843193) has the molecular formula C20H33IN6OS and a molecular weight of 532.50 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111843193
Molecular FormulaC20H33IN6OS
Molecular Weight532.50 g/mol
Exact Mass532.15
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(C)cc1CCN/C(=N/Cc1nnc(C)n1C)NCCCSC.I
InChIInChI=1S/C20H32N6OS.HI/c1-15-7-8-18(27-4)17(13-15)9-11-22-20(21-10-6-12-28-5)23-14-19-25-24-16(2)26(19)3;/h7-8,13H,6,9-12,14H2,1-5H3,(H2,21,22,23);1H
InChIKeyXULVLYDBDNBQPW-UHFFFAOYSA-N
XLogP3.09
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 53.09
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

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388417
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine
CID 111388416
1-[2-(3-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111842384
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111769723
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841897
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589557
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2-diphenylethyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111842367
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111338972
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111338966
1-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111843213
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111388343
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708304

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide (CID 111843193) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide is COc1ccc(C)cc1CCN/C(=N/Cc1nnc(C)n1C)NCCCSC.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is XULVLYDBDNBQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6OS.HI/c1-15-7-8-18(27-4)17(13-15)9-11-22-20(21-10-6-12-28-5)23-14-19-25-24-16(2)26(19)3;/h7-8,13H,6,9-12,14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 532.50 g/mol, XLogP of 3.09, 10 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-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111843193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).