3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide

C15H24IN3OS — CID 109392747

IUPAC3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCOCC1)N(C)Cc1ccsc1.I
InChIInChI=1S/C15H23N3OS.HI/c1-16-15(18(2)11-14-6-10-20-12-14)17-7-3-13-4-8-19-9-5-13;/h4,6,10,12H,3,5,7-9,11H2,1-2H3,(H,16,17);1H
InChIKeyYUYKVIMXCGSXKL-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.11
Rot. Bonds5

About 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide

3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109392747) has the molecular formula C15H24IN3OS and a molecular weight of 421.35 g/mol. Its IUPAC name is 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID109392747
Molecular FormulaC15H24IN3OS
Molecular Weight421.35 g/mol
Exact Mass421.07
IUPAC Name3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCOCC1)N(C)Cc1ccsc1.I
InChIInChI=1S/C15H23N3OS.HI/c1-16-15(18(2)11-14-6-10-20-12-14)17-7-3-13-4-8-19-9-5-13;/h4,6,10,12H,3,5,7-9,11H2,1-2H3,(H,16,17);1H
InChIKeyYUYKVIMXCGSXKL-UHFFFAOYSA-N
XLogP3.11
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109392035
1-[(4-bromophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine
CID 109392092
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392693
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392571
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 109396568
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109392701
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392177
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine
CID 109392178
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109393047
1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 75371815
3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine
CID 111984929
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111307187

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 109392747) is 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCC1=CCOCC1)N(C)Cc1ccsc1.I.
What is the InChIKey of 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is YUYKVIMXCGSXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS.HI/c1-16-15(18(2)11-14-6-10-20-12-14)17-7-3-13-4-8-19-9-5-13;/h4,6,10,12H,3,5,7-9,11H2,1-2H3,(H,16,17);1H.
What are the key properties of 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 421.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109392747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).