1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C15H25IN4OS — CID 109393393

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCOCC1)NCc1nc(C)c(C)s1.I
InChIInChI=1S/C15H24N4OS.HI/c1-11-12(2)21-14(19-11)10-18-15(16-3)17-7-4-13-5-8-20-9-6-13;/h5H,4,6-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyUMPCJPOPWRTAHS-UHFFFAOYSA-N
MW436.36 g/mol
LogP2.78
Rot. Bonds5

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109393393) has the molecular formula C15H25IN4OS and a molecular weight of 436.36 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109393393
Molecular FormulaC15H25IN4OS
Molecular Weight436.36 g/mol
Exact Mass436.08
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCOCC1)NCc1nc(C)c(C)s1.I
InChIInChI=1S/C15H24N4OS.HI/c1-11-12(2)21-14(19-11)10-18-15(16-3)17-7-4-13-5-8-20-9-6-13;/h5H,4,6-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyUMPCJPOPWRTAHS-UHFFFAOYSA-N
XLogP2.78
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 52.78
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109396356
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 84589964
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109391120
1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391707
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111776933
1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75432425
1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109391216
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109391685
1-(2,2-dicyclopropylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75482607
1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109391708
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111774667
1-cyclopentyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391303

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 109393393) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCC1=CCOCC1)NCc1nc(C)c(C)s1.I.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is UMPCJPOPWRTAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS.HI/c1-11-12(2)21-14(19-11)10-18-15(16-3)17-7-4-13-5-8-20-9-6-13;/h5H,4,6-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 436.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109393393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).