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

C22H35IN6S — CID 110949081

IUPAC2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)NC(C)c1ccccc1.I
InChIInChI=1S/C22H34N6S.HI/c1-4-23-21(25-17(2)18-11-6-5-7-12-18)24-16-10-15-20-26-27-22(29-3)28(20)19-13-8-9-14-19;/h5-7,11-12,17,19H,4,8-10,13-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyNJOBWHZZCZNMLL-UHFFFAOYSA-N
MW542.54 g/mol
LogP4.98
Rot. Bonds9

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

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110949081) has the molecular formula C22H35IN6S and a molecular weight of 542.54 g/mol. Its IUPAC name is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110949081
Molecular FormulaC22H35IN6S
Molecular Weight542.54 g/mol
Exact Mass542.17
IUPAC Name2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)NC(C)c1ccccc1.I
InChIInChI=1S/C22H34N6S.HI/c1-4-23-21(25-17(2)18-11-6-5-7-12-18)24-16-10-15-20-26-27-22(29-3)28(20)19-13-8-9-14-19;/h5-7,11-12,17,19H,4,8-10,13-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyNJOBWHZZCZNMLL-UHFFFAOYSA-N
XLogP4.98
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 54.98
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-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126729
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111418415
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161902
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
CID 111718402
1-ethyl-3-(1-phenylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 110948920
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273138
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018545
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532313
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine
CID 110934983
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111869844
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135652
1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine
CID 111160054

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide (CID 110949081) is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)NC(C)c1ccccc1.I.
What is the InChIKey of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is NJOBWHZZCZNMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6S.HI/c1-4-23-21(25-17(2)18-11-6-5-7-12-18)24-16-10-15-20-26-27-22(29-3)28(20)19-13-8-9-14-19;/h5-7,11-12,17,19H,4,8-10,13-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide?
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 542.54 g/mol, XLogP of 4.98, 9 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-ethyl-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110949081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).