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

C18H34IN5S — CID 111932495

IUPAC2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1csc(C)n1)NCC(CC(C)C)N1CCCC1.I
InChIInChI=1S/C18H33N5S.HI/c1-14(2)11-17(23-9-5-6-10-23)12-21-18(19-4)20-8-7-16-13-24-15(3)22-16;/h13-14,17H,5-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyGURBSYZSGDDLDZ-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.29
Rot. Bonds8

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

2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111932495) has the molecular formula C18H34IN5S and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111932495
Molecular FormulaC18H34IN5S
Molecular Weight479.48 g/mol
Exact Mass479.16
IUPAC Name2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1csc(C)n1)NCC(CC(C)C)N1CCCC1.I
InChIInChI=1S/C18H33N5S.HI/c1-14(2)11-17(23-9-5-6-10-23)12-21-18(19-4)20-8-7-16-13-24-15(3)22-16;/h13-14,17H,5-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyGURBSYZSGDDLDZ-UHFFFAOYSA-N
XLogP3.29
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.29
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

2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932501
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934023
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111322843
2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111348842
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934024
1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110946019
1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110946020
1-[2-(diethylamino)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932134
1-butyl-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
CID 111150541
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179099
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934074
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111932495) is 2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1csc(C)n1)NCC(CC(C)C)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is GURBSYZSGDDLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5S.HI/c1-14(2)11-17(23-9-5-6-10-23)12-21-18(19-4)20-8-7-16-13-24-15(3)22-16;/h13-14,17H,5-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 479.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111932495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).