2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide

C16H29IN4S — CID 111029057

IUPAC2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC1CCN(C(C/N=C(\N)NC(C)C)c2cccs2)CC1.I
InChIInChI=1S/C16H28N4S.HI/c1-12(2)19-16(17)18-11-14(15-5-4-10-21-15)20-8-6-13(3)7-9-20;/h4-5,10,12-14H,6-9,11H2,1-3H3,(H3,17,18,19);1H
InChIKeyYIWBOHZJVVAVLT-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.45
Rot. Bonds5

About 2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide

2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111029057) has the molecular formula C16H29IN4S and a molecular weight of 436.41 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide
PubChem CID111029057
Molecular FormulaC16H29IN4S
Molecular Weight436.41 g/mol
Exact Mass436.12
IUPAC Name2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC1CCN(C(C/N=C(\N)NC(C)C)c2cccs2)CC1.I
InChIInChI=1S/C16H28N4S.HI/c1-12(2)19-16(17)18-11-14(15-5-4-10-21-15)20-8-6-13(3)7-9-20;/h4-5,10,12-14H,6-9,11H2,1-3H3,(H3,17,18,19);1H
InChIKeyYIWBOHZJVVAVLT-UHFFFAOYSA-N
XLogP3.45
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine
CID 111029058
1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111029043
1-(2-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111029042
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125886
N'-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]morpholine-4-carboximidamide
CID 111029048
1-butan-2-yl-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111722041
N-[2-[[N-ethyl-N'-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111323200
1-(4-methylphenyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111029850
ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111029870
3-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]butanamide
CID 119830777
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111029884
2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111027441

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide (CID 111029057) is 2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide is CC1CCN(C(C/N=C(\N)NC(C)C)c2cccs2)CC1.I.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is YIWBOHZJVVAVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S.HI/c1-12(2)19-16(17)18-11-14(15-5-4-10-21-15)20-8-6-13(3)7-9-20;/h4-5,10,12-14H,6-9,11H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide?
2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 436.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111029057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).