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

C22H35IN6OS — CID 111273600

IUPAC3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nnc(SC)n1C1CCCC1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C22H34N6OS.HI/c1-23-21(27(2)16-17-29-19-12-5-4-6-13-19)24-15-9-14-20-25-26-22(30-3)28(20)18-10-7-8-11-18;/h4-6,12-13,18H,7-11,14-17H2,1-3H3,(H,23,24);1H
InChIKeyFOYHMOWARZKVQK-UHFFFAOYSA-N
MW558.53 g/mol
LogP4.25
Rot. Bonds10

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

3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111273600) has the molecular formula C22H35IN6OS and a molecular weight of 558.53 g/mol. Its IUPAC name is 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111273600
Molecular FormulaC22H35IN6OS
Molecular Weight558.53 g/mol
Exact Mass558.16
IUPAC Name3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nnc(SC)n1C1CCCC1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C22H34N6OS.HI/c1-23-21(27(2)16-17-29-19-12-5-4-6-13-19)24-15-9-14-20-25-26-22(30-3)28(20)18-10-7-8-11-18;/h4-6,12-13,18H,7-11,14-17H2,1-3H3,(H,23,24);1H
InChIKeyFOYHMOWARZKVQK-UHFFFAOYSA-N
XLogP4.25
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
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

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273138
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111418415
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135652
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 55429921
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192379
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 51213819
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]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183221
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
CID 111274449
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111308591
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111348854
N-cyclopropyl-4-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111273396

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111273600) is 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(\NCCCc1nnc(SC)n1C1CCCC1)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is FOYHMOWARZKVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6OS.HI/c1-23-21(27(2)16-17-29-19-12-5-4-6-13-19)24-15-9-14-20-25-26-22(30-3)28(20)18-10-7-8-11-18;/h4-6,12-13,18H,7-11,14-17H2,1-3H3,(H,23,24);1H.
What are the key properties of 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 558.53 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111273600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).