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

C21H33IN6S — CID 111135652

IUPAC1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nnc(SC)n1C1CCCC1)NCCc1ccccc1.I
InChIInChI=1S/C21H32N6S.HI/c1-22-20(24-16-14-17-9-4-3-5-10-17)23-15-8-13-19-25-26-21(28-2)27(19)18-11-6-7-12-18;/h3-5,9-10,18H,6-8,11-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyPDKZFHFRLQDXJD-UHFFFAOYSA-N
MW528.51 g/mol
LogP4.07
Rot. Bonds9

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

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111135652) has the molecular formula C21H33IN6S and a molecular weight of 528.51 g/mol. Its IUPAC name is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111135652
Molecular FormulaC21H33IN6S
Molecular Weight528.51 g/mol
Exact Mass528.15
IUPAC Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nnc(SC)n1C1CCCC1)NCCc1ccccc1.I
InChIInChI=1S/C21H32N6S.HI/c1-22-20(24-16-14-17-9-4-3-5-10-17)23-15-8-13-19-25-26-21(28-2)27(19)18-11-6-7-12-18;/h3-5,9-10,18H,6-8,11-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyPDKZFHFRLQDXJD-UHFFFAOYSA-N
XLogP4.07
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 54.07
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

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192379
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111348854
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183221
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320547
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717237
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 51213819
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111388272
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705535
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111261366
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111879300
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984351
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645697

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111135652) is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is C/N=C(\NCCCc1nnc(SC)n1C1CCCC1)NCCc1ccccc1.I.
What is the InChIKey of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is PDKZFHFRLQDXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6S.HI/c1-22-20(24-16-14-17-9-4-3-5-10-17)23-15-8-13-19-25-26-21(28-2)27(19)18-11-6-7-12-18;/h3-5,9-10,18H,6-8,11-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 528.51 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111135652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).