1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C21H35IN4O2S2 — CID 111529074

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H34N4O2S2.HI/c1-3-22-21(24-18-10-11-19(15-18)28-2)23-16-17-8-7-9-20(14-17)29(26,27)25-12-5-4-6-13-25;/h7-9,14,18-19H,3-6,10-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeySJVHIXKGGQSPKR-UHFFFAOYSA-N
MW566.58 g/mol
LogP3.82
Rot. Bonds7

About 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111529074) has the molecular formula C21H35IN4O2S2 and a molecular weight of 566.58 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111529074
Molecular FormulaC21H35IN4O2S2
Molecular Weight566.58 g/mol
Exact Mass566.12
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H34N4O2S2.HI/c1-3-22-21(24-18-10-11-19(15-18)28-2)23-16-17-8-7-9-20(14-17)29(26,27)25-12-5-4-6-13-25;/h7-9,14,18-19H,3-6,10-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeySJVHIXKGGQSPKR-UHFFFAOYSA-N
XLogP3.82
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-cyclohexyl-3-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110958336
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111528400
1-ethyl-2-[(3-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530651
N-ethyl-3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111528638
N-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111527982
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide
CID 111530365
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111985312
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111528484
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111528923
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111528591
N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111530514

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111529074) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SJVHIXKGGQSPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S2.HI/c1-3-22-21(24-18-10-11-19(15-18)28-2)23-16-17-8-7-9-20(14-17)29(26,27)25-12-5-4-6-13-25;/h7-9,14,18-19H,3-6,10-13,15-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 566.58 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111529074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).