1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C16H29IN4S — CID 111957280

IUPAC1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCC1CCN(C)C1.I
InChIInChI=1S/C16H28N4S.HI/c1-4-14-6-7-15(21-14)11-19-16(17-5-2)18-10-13-8-9-20(3)12-13;/h6-7,13H,4-5,8-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyKBYVZCYRPFTETD-UHFFFAOYSA-N
MW436.41 g/mol
LogP2.94
Rot. Bonds6

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

1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111957280) has the molecular formula C16H29IN4S and a molecular weight of 436.41 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111957280
Molecular FormulaC16H29IN4S
Molecular Weight436.41 g/mol
Exact Mass436.12
IUPAC Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCC1CCN(C)C1.I
InChIInChI=1S/C16H28N4S.HI/c1-4-14-6-7-15(21-14)11-19-16(17-5-2)18-10-13-8-9-20(3)12-13;/h6-7,13H,4-5,8-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyKBYVZCYRPFTETD-UHFFFAOYSA-N
XLogP2.94
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 52.94
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

1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111957700
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111898446
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111535575
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111877243
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111534331
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957873
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018635
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899428
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258407
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111391466
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899487
N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111956768

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111957280) is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CC)s1)NCC1CCN(C)C1.I.
What is the InChIKey of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is KBYVZCYRPFTETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S.HI/c1-4-14-6-7-15(21-14)11-19-16(17-5-2)18-10-13-8-9-20(3)12-13;/h6-7,13H,4-5,8-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 436.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111957280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).