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

C20H33IN6S — CID 111767844

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCSCCCN/C(=N\Cc1nnc(C)n1C)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H32N6S.HI/c1-16(11-12-18-9-6-5-7-10-18)23-20(21-13-8-14-27-4)22-15-19-25-24-17(2)26(19)3;/h5-7,9-10,16H,8,11-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyFAALFFWOUMUDBV-UHFFFAOYSA-N
MW516.50 g/mol
LogP3.55
Rot. Bonds10

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111767844) has the molecular formula C20H33IN6S and a molecular weight of 516.50 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111767844
Molecular FormulaC20H33IN6S
Molecular Weight516.50 g/mol
Exact Mass516.15
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCSCCCN/C(=N\Cc1nnc(C)n1C)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H32N6S.HI/c1-16(11-12-18-9-6-5-7-10-18)23-20(21-13-8-14-27-4)22-15-19-25-24-17(2)26(19)3;/h5-7,9-10,16H,8,11-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyFAALFFWOUMUDBV-UHFFFAOYSA-N
XLogP3.55
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111767845
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492391
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2-diphenylethyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111842367
1-[2-(3-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111842384
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111767848
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195949
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111841786
2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792832
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111494779
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943508
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135232
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-phenylethyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111492506

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111767844) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is CSCCCN/C(=N\Cc1nnc(C)n1C)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is FAALFFWOUMUDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6S.HI/c1-16(11-12-18-9-6-5-7-10-18)23-20(21-13-8-14-27-4)22-15-19-25-24-17(2)26(19)3;/h5-7,9-10,16H,8,11-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 516.50 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111767844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).