1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C19H28IN5S — CID 111524619

IUPAC1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C19H27N5S.HI/c1-3-20-19(23-13-18-21-11-15(2)25-18)22-12-16-9-10-24(14-16)17-7-5-4-6-8-17;/h4-8,11,16H,3,9-10,12-14H2,1-2H3,(H2,20,22,23);1H
InChIKeyYJIHCCWQTHFHMO-UHFFFAOYSA-N
MW485.44 g/mol
LogP3.65
Rot. Bonds6

About 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111524619) has the molecular formula C19H28IN5S and a molecular weight of 485.44 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111524619
Molecular FormulaC19H28IN5S
Molecular Weight485.44 g/mol
Exact Mass485.11
IUPAC Name1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C19H27N5S.HI/c1-3-20-19(23-13-18-21-11-15(2)25-18)22-12-16-9-10-24(14-16)17-7-5-4-6-8-17;/h4-8,11,16H,3,9-10,12-14H2,1-2H3,(H2,20,22,23);1H
InChIKeyYJIHCCWQTHFHMO-UHFFFAOYSA-N
XLogP3.65
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 53.65
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-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523833
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111535575
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522495
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523753
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244229
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111900694
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015420
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111854197
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111902762
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871754
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109417736
2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364964

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111524619) is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is YJIHCCWQTHFHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S.HI/c1-3-20-19(23-13-18-21-11-15(2)25-18)22-12-16-9-10-24(14-16)17-7-5-4-6-8-17;/h4-8,11,16H,3,9-10,12-14H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 485.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111524619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).