1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide

C18H27IN4S2 — CID 111084350

IUPAC1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCCN(Cc2cccs2)C1)NCCc1cccs1
InChIInChI=1S/C18H26N4S2.HI/c19-18(20-8-7-16-5-2-10-23-16)21-12-15-4-1-9-22(13-15)14-17-6-3-11-24-17;/h2-3,5-6,10-11,15H,1,4,7-9,12-14H2,(H3,19,20,21);1H
InChIKeyJHZKTGRFCWWHHT-UHFFFAOYSA-N
MW490.48 g/mol
LogP3.79
Rot. Bonds7

About 1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide

1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111084350) has the molecular formula C18H27IN4S2 and a molecular weight of 490.48 g/mol. Its IUPAC name is 1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111084350
Molecular FormulaC18H27IN4S2
Molecular Weight490.48 g/mol
Exact Mass490.07
IUPAC Name1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCCN(Cc2cccs2)C1)NCCc1cccs1
InChIInChI=1S/C18H26N4S2.HI/c19-18(20-8-7-16-5-2-10-23-16)21-12-15-4-1-9-22(13-15)14-17-6-3-11-24-17;/h2-3,5-6,10-11,15H,1,4,7-9,12-14H2,(H3,19,20,21);1H
InChIKeyJHZKTGRFCWWHHT-UHFFFAOYSA-N
XLogP3.79
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.79
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-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084344
1-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084324
N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 75534650
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119119724
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119119725
1-cyclopropyl-1-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110030642
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111076729
N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955429
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047412
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111721479
1-ethyl-3-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111124522
2-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 122098466

Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (CID 111084350) is 1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is I.N/C(=N\CC1CCCN(Cc2cccs2)C1)NCCc1cccs1.
What is the InChIKey of 1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is JHZKTGRFCWWHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S2.HI/c19-18(20-8-7-16-5-2-10-23-16)21-12-15-4-1-9-22(13-15)14-17-6-3-11-24-17;/h2-3,5-6,10-11,15H,1,4,7-9,12-14H2,(H3,19,20,21);1H.
What are the key properties of 1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 490.48 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111084350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).