2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C17H25IN4OS — CID 111898298

IUPAC2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1ccccc1=O)NCc1ccc(C)s1.I
InChIInChI=1S/C17H24N4OS.HI/c1-14-8-9-15(23-14)13-20-17(18-2)19-10-4-6-12-21-11-5-3-7-16(21)22;/h3,5,7-9,11H,4,6,10,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyWBIKUGHEGCPYDB-UHFFFAOYSA-N
MW460.39 g/mol
LogP2.98
Rot. Bonds7

About 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111898298) has the molecular formula C17H25IN4OS and a molecular weight of 460.39 g/mol. Its IUPAC name is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
PubChem CID111898298
Molecular FormulaC17H25IN4OS
Molecular Weight460.39 g/mol
Exact Mass460.08
IUPAC Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1ccccc1=O)NCc1ccc(C)s1.I
InChIInChI=1S/C17H24N4OS.HI/c1-14-8-9-15(23-14)13-20-17(18-2)19-10-4-6-12-21-11-5-3-7-16(21)22;/h3,5,7-9,11H,4,6,10,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyWBIKUGHEGCPYDB-UHFFFAOYSA-N
XLogP2.98
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258226
2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111359357
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968287
1,2-dimethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 75526639
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111938023
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126471
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013834
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111276868
methyl 6-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111897300
1-butan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110943652
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411199
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111391148

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111898298) is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is C/N=C(/NCCCCn1ccccc1=O)NCc1ccc(C)s1.I.
What is the InChIKey of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The InChIKey is WBIKUGHEGCPYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.HI/c1-14-8-9-15(23-14)13-20-17(18-2)19-10-4-6-12-21-11-5-3-7-16(21)22;/h3,5,7-9,11H,4,6,10,12-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 460.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111898298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).