2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C22H37IN6S — CID 111171650

IUPAC2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nnc(SC)n1CC(C)C)NC(C)CCc1ccccc1.I
InChIInChI=1S/C22H36N6S.HI/c1-17(2)16-28-20(26-27-22(28)29-5)12-9-15-24-21(23-4)25-18(3)13-14-19-10-7-6-8-11-19;/h6-8,10-11,17-18H,9,12-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyLMLXOJMCMGPFBG-UHFFFAOYSA-N
MW544.55 g/mol
LogP4.39
Rot. Bonds11

About 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111171650) has the molecular formula C22H37IN6S and a molecular weight of 544.55 g/mol. Its IUPAC name is 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111171650
Molecular FormulaC22H37IN6S
Molecular Weight544.55 g/mol
Exact Mass544.18
IUPAC Name2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nnc(SC)n1CC(C)C)NC(C)CCc1ccccc1.I
InChIInChI=1S/C22H36N6S.HI/c1-17(2)16-28-20(26-27-22(28)29-5)12-9-15-24-21(23-4)25-18(3)13-14-19-10-7-6-8-11-19;/h6-8,10-11,17-18H,9,12-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyLMLXOJMCMGPFBG-UHFFFAOYSA-N
XLogP4.39
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 54.39
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-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372513
2-methyl-1-(4-methylpentyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111943451
2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 110954617
1-benzyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 110951787
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343784
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629373
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-pentylguanidine
CID 111128445
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016163
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111971581
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349012
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552063
1-(2-ethylbutyl)-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111891388

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111171650) is 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(\NCCCc1nnc(SC)n1CC(C)C)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is LMLXOJMCMGPFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6S.HI/c1-17(2)16-28-20(26-27-22(28)29-5)12-9-15-24-21(23-4)25-18(3)13-14-19-10-7-6-8-11-19;/h6-8,10-11,17-18H,9,12-16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 544.55 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111171650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).