3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C14H26IN5OS — CID 109383753

IUPAC3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1csc(N(C)C)n1)N(C)CC1CCOC1.I
InChIInChI=1S/C14H25N5OS.HI/c1-15-13(19(4)8-11-5-6-20-9-11)16-7-12-10-21-14(17-12)18(2)3;/h10-11H,5-9H2,1-4H3,(H,15,16);1H
InChIKeyUOPLHPBFUCURPQ-UHFFFAOYSA-N
MW439.37 g/mol
LogP1.87
Rot. Bonds5

About 3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109383753) has the molecular formula C14H26IN5OS and a molecular weight of 439.37 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109383753
Molecular FormulaC14H26IN5OS
Molecular Weight439.37 g/mol
Exact Mass439.09
IUPAC Name3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1csc(N(C)C)n1)N(C)CC1CCOC1.I
InChIInChI=1S/C14H25N5OS.HI/c1-15-13(19(4)8-11-5-6-20-9-11)16-7-12-10-21-14(17-12)18(2)3;/h10-11H,5-9H2,1-4H3,(H,15,16);1H
InChIKeyUOPLHPBFUCURPQ-UHFFFAOYSA-N
XLogP1.87
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385180
3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386450
1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382260
3-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385795
1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386575
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383249
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384614
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109383025
1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385140
3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386637
N,N-dimethyl-4-[(oxan-4-ylamino)methyl]-1,3-thiazol-2-amine
CID 115671381

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109383753) is 3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1csc(N(C)C)n1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is UOPLHPBFUCURPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS.HI/c1-15-13(19(4)8-11-5-6-20-9-11)16-7-12-10-21-14(17-12)18(2)3;/h10-11H,5-9H2,1-4H3,(H,15,16);1H.
What are the key properties of 3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 439.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109383753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).