3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C19H35IN4OS — CID 109456095

IUPAC3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCCCC1CCCCC1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C19H34N4OS.HI/c1-15(24-4)18-22-17(14-25-18)13-23(3)19(20-2)21-12-8-11-16-9-6-5-7-10-16;/h14-16H,5-13H2,1-4H3,(H,20,21);1H
InChIKeyIMHJEMCGTKTKIO-UHFFFAOYSA-N
MW494.49 g/mol
LogP4.84
Rot. Bonds8

About 3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109456095) has the molecular formula C19H35IN4OS and a molecular weight of 494.49 g/mol. Its IUPAC name is 3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID109456095
Molecular FormulaC19H35IN4OS
Molecular Weight494.49 g/mol
Exact Mass494.16
IUPAC Name3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCCCC1CCCCC1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C19H34N4OS.HI/c1-15(24-4)18-22-17(14-25-18)13-23(3)19(20-2)21-12-8-11-16-9-6-5-7-10-16;/h14-16H,5-13H2,1-4H3,(H,20,21);1H
InChIKeyIMHJEMCGTKTKIO-UHFFFAOYSA-N
XLogP4.84
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-(4-cycloheptyloxybutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456004
2-cyclopentyl-N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]acetamide
CID 109455744
3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456671
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109456775
3-(3-ethoxypropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455400
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(5-piperidin-1-ylpentyl)guanidine
CID 109456958
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109457053
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109454879
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 109456712
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109455435
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 109456095) is 3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCCCC1CCCCC1)N(C)Cc1csc(C(C)OC)n1.I.
What is the InChIKey of 3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is IMHJEMCGTKTKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4OS.HI/c1-15(24-4)18-22-17(14-25-18)13-23(3)19(20-2)21-12-8-11-16-9-6-5-7-10-16;/h14-16H,5-13H2,1-4H3,(H,20,21);1H.
What are the key properties of 3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 494.49 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109456095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).