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

C17H32IN5S — CID 111826407

IUPAC1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCc1csc(N2CCCC2)n1.I
InChIInChI=1S/C17H31N5S.HI/c1-4-18-16(19-9-7-14(2)3)20-10-8-15-13-23-17(21-15)22-11-5-6-12-22;/h13-14H,4-12H2,1-3H3,(H2,18,19,20);1H
InChIKeySKCLCQPSXMFOJY-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.51
Rot. Bonds8

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

1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111826407) has the molecular formula C17H32IN5S and a molecular weight of 465.45 g/mol. Its IUPAC name is 1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111826407
Molecular FormulaC17H32IN5S
Molecular Weight465.45 g/mol
Exact Mass465.14
IUPAC Name1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCc1csc(N2CCCC2)n1.I
InChIInChI=1S/C17H31N5S.HI/c1-4-18-16(19-9-7-14(2)3)20-10-8-15-13-23-17(21-15)22-11-5-6-12-22;/h13-14H,4-12H2,1-3H3,(H2,18,19,20);1H
InChIKeySKCLCQPSXMFOJY-UHFFFAOYSA-N
XLogP3.51
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.51
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-ethyl-2-propyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111829034
1-ethyl-2-(3-methoxypropyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826343
1-ethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109472655
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111830456
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111825917
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109477247
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111831839
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111831649
N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111826119
1-(2-methoxyethyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111825953
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111933694
1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826321

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111826407) is 1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCC(C)C)NCCc1csc(N2CCCC2)n1.I.
What is the InChIKey of 1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is SKCLCQPSXMFOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5S.HI/c1-4-18-16(19-9-7-14(2)3)20-10-8-15-13-23-17(21-15)22-11-5-6-12-22;/h13-14H,4-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 465.45 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111826407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).