1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C17H31IN4S — CID 111898446

IUPAC1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/Cc2ccc(C)s2)NCC)C1.I
InChIInChI=1S/C17H30N4S.HI/c1-4-9-21-10-8-15(13-21)11-19-17(18-5-2)20-12-16-7-6-14(3)22-16;/h6-7,15H,4-5,8-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyBTSNOYGMWWYAOO-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.46
Rot. Bonds7

About 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111898446) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111898446
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/Cc2ccc(C)s2)NCC)C1.I
InChIInChI=1S/C17H30N4S.HI/c1-4-9-21-10-8-15(13-21)11-19-17(18-5-2)20-12-16-7-6-14(3)22-16;/h6-7,15H,4-5,8-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyBTSNOYGMWWYAOO-UHFFFAOYSA-N
XLogP3.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111359385
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111131813
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111957280
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111954580
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899487
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111603057
1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899427
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393677
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111534331
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111957700
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111663526

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111898446) is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCN1CCC(CN/C(=N/Cc2ccc(C)s2)NCC)C1.I.
What is the InChIKey of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is BTSNOYGMWWYAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-4-9-21-10-8-15(13-21)11-19-17(18-5-2)20-12-16-7-6-14(3)22-16;/h6-7,15H,4-5,8-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111898446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).