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

C20H31IN6S — CID 111063978

IUPAC2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCSc1nnc(CCC/N=C(\N)Nc2cc(C)cc(C)c2)n1C1CCCC1.I
InChIInChI=1S/C20H30N6S.HI/c1-14-11-15(2)13-16(12-14)23-19(21)22-10-6-9-18-24-25-20(27-3)26(18)17-7-4-5-8-17;/h11-13,17H,4-10H2,1-3H3,(H3,21,22,23);1H
InChIKeyFIDDBRCGBOMYNZ-UHFFFAOYSA-N
MW514.48 g/mol
LogP4.71
Rot. Bonds7

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

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111063978) has the molecular formula C20H31IN6S and a molecular weight of 514.48 g/mol. Its IUPAC name is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID111063978
Molecular FormulaC20H31IN6S
Molecular Weight514.48 g/mol
Exact Mass514.14
IUPAC Name2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCSc1nnc(CCC/N=C(\N)Nc2cc(C)cc(C)c2)n1C1CCCC1.I
InChIInChI=1S/C20H30N6S.HI/c1-14-11-15(2)13-16(12-14)23-19(21)22-10-6-9-18-24-25-20(27-3)26(18)17-7-4-5-8-17;/h11-13,17H,4-10H2,1-3H3,(H3,21,22,23);1H
InChIKeyFIDDBRCGBOMYNZ-UHFFFAOYSA-N
XLogP4.71
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 111063978) is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is CSc1nnc(CCC/N=C(\N)Nc2cc(C)cc(C)c2)n1C1CCCC1.I.
What is the InChIKey of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is FIDDBRCGBOMYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6S.HI/c1-14-11-15(2)13-16(12-14)23-19(21)22-10-6-9-18-24-25-20(27-3)26(18)17-7-4-5-8-17;/h11-13,17H,4-10H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111063978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).