1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C16H29IN4S — CID 111932559

IUPAC1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCCc1csc(C)n1.I
InChIInChI=1S/C16H28N4S.HI/c1-13-20-15(12-21-13)9-11-19-16(17-2)18-10-5-8-14-6-3-4-7-14;/h12,14H,3-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyBGXMMIQEJUNCFO-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.75
Rot. Bonds7

About 1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111932559) has the molecular formula C16H29IN4S and a molecular weight of 436.41 g/mol. Its IUPAC name is 1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111932559
Molecular FormulaC16H29IN4S
Molecular Weight436.41 g/mol
Exact Mass436.12
IUPAC Name1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCCc1csc(C)n1.I
InChIInChI=1S/C16H28N4S.HI/c1-13-20-15(12-21-13)9-11-19-16(17-2)18-10-5-8-14-6-3-4-7-14;/h12,14H,3-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyBGXMMIQEJUNCFO-UHFFFAOYSA-N
XLogP3.75
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(4-cyclopentylbutyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111608892
1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932951
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933992
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932138
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933752
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932790
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110942560
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934821
ethyl 4-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111933935
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111020592
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934768

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111932559) is 1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCC1CCCC1)NCCc1csc(C)n1.I.
What is the InChIKey of 1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BGXMMIQEJUNCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S.HI/c1-13-20-15(12-21-13)9-11-19-16(17-2)18-10-5-8-14-6-3-4-7-14;/h12,14H,3-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 436.41 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111932559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).