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

C17H33IN4OS — CID 109456671

IUPAC3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)(C)C)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C17H32N4OS.HI/c1-13(22-7)15-20-14(12-23-15)11-21(6)16(18-5)19-10-8-9-17(2,3)4;/h12-13H,8-11H2,1-7H3,(H,18,19);1H
InChIKeyXOMUQXYUMCMFDO-UHFFFAOYSA-N
MW468.45 g/mol
LogP4.30
Rot. Bonds7

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

3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109456671) has the molecular formula C17H33IN4OS and a molecular weight of 468.45 g/mol. Its IUPAC name is 3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID109456671
Molecular FormulaC17H33IN4OS
Molecular Weight468.45 g/mol
Exact Mass468.14
IUPAC Name3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)(C)C)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C17H32N4OS.HI/c1-13(22-7)15-20-14(12-23-15)11-21(6)16(18-5)19-10-8-9-17(2,3)4;/h12-13H,8-11H2,1-7H3,(H,18,19);1H
InChIKeyXOMUQXYUMCMFDO-UHFFFAOYSA-N
XLogP4.30
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 54.30
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

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082
3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456095
3-(3-ethoxypropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455400
tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 109456675
3-(2-ethylsulfonylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109454597
3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456938
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 109456959
3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456765
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(5-piperidin-1-ylpentyl)guanidine
CID 109456958
3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456366
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109454637
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine
CID 109456052

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 109456671) is 3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCCC(C)(C)C)N(C)Cc1csc(C(C)OC)n1.I.
What is the InChIKey of 3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is XOMUQXYUMCMFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4OS.HI/c1-13(22-7)15-20-14(12-23-15)11-21(6)16(18-5)19-10-8-9-17(2,3)4;/h12-13H,8-11H2,1-7H3,(H,18,19);1H.
What are the key properties of 3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 468.45 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109456671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).