1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide

C17H26IN5S — CID 109404026

IUPAC1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(N(C)C)n1)NCC(C)c1cccs1.I
InChIInChI=1S/C17H25N5S.HI/c1-13(15-8-6-10-23-15)11-19-17(18-2)20-12-14-7-5-9-16(21-14)22(3)4;/h5-10,13H,11-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyQYEOJZITNBXZJS-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.30
Rot. Bonds6

About 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109404026) has the molecular formula C17H26IN5S and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID109404026
Molecular FormulaC17H26IN5S
Molecular Weight459.40 g/mol
Exact Mass459.10
IUPAC Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(N(C)C)n1)NCC(C)c1cccs1.I
InChIInChI=1S/C17H25N5S.HI/c1-13(15-8-6-10-23-15)11-19-17(18-2)20-12-14-7-5-9-16(21-14)22(3)4;/h5-10,13H,11-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyQYEOJZITNBXZJS-UHFFFAOYSA-N
XLogP3.30
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.30
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-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109401032
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 109401421
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109402653
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109404730
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 109404602
1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine
CID 111790160
2-methyl-1-[(4-methylphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111794518
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 109404446
1-(2-ethylbutyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111987696
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111796745
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 109404417
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 109404433

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109404026) is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1cccc(N(C)C)n1)NCC(C)c1cccs1.I.
What is the InChIKey of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is QYEOJZITNBXZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S.HI/c1-13(15-8-6-10-23-15)11-19-17(18-2)20-12-14-7-5-9-16(21-14)22(3)4;/h5-10,13H,11-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109404026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).