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

C15H28IN5S — CID 111933752

IUPAC1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N/C)NCCc2csc(C)n2)C1.I
InChIInChI=1S/C15H27N5S.HI/c1-4-20-8-6-13(10-20)9-18-15(16-3)17-7-5-14-11-21-12(2)19-14;/h11,13H,4-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyCSCSRWVNEOLLSH-UHFFFAOYSA-N
MW437.40 g/mol
LogP2.12
Rot. Bonds6

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

1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111933752) has the molecular formula C15H28IN5S and a molecular weight of 437.40 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111933752
Molecular FormulaC15H28IN5S
Molecular Weight437.40 g/mol
Exact Mass437.11
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N/C)NCCc2csc(C)n2)C1.I
InChIInChI=1S/C15H27N5S.HI/c1-4-20-8-6-13(10-20)9-18-15(16-3)17-7-5-14-11-21-12(2)19-14;/h11,13H,4-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyCSCSRWVNEOLLSH-UHFFFAOYSA-N
XLogP2.12
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.12
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-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933753
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111934749
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111934064
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111934065
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559466
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934778
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933198
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934632
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934023
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111762182
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111766947
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119159981

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111933752) is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN1CCC(CN/C(=N/C)NCCc2csc(C)n2)C1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is CSCSRWVNEOLLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5S.HI/c1-4-20-8-6-13(10-20)9-18-15(16-3)17-7-5-14-11-21-12(2)19-14;/h11,13H,4-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 437.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111933752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).