2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide

C13H25IN4S — CID 111804619

IUPAC2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C13H24N4S.HI/c1-6-17(7-2)12(14)15-8-11-16-10(9-18-11)13(3,4)5;/h9H,6-8H2,1-5H3,(H2,14,15);1H
InChIKeyBVVKWCPERMPQFC-UHFFFAOYSA-N
MW396.34 g/mol
LogP3.22
Rot. Bonds4

About 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide

2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111804619) has the molecular formula C13H25IN4S and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111804619
Molecular FormulaC13H25IN4S
Molecular Weight396.34 g/mol
Exact Mass396.08
IUPAC Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C13H24N4S.HI/c1-6-17(7-2)12(14)15-8-11-16-10(9-18-11)13(3,4)5;/h9H,6-8H2,1-5H3,(H2,14,15);1H
InChIKeyBVVKWCPERMPQFC-UHFFFAOYSA-N
XLogP3.22
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.22
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'}

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Related Compounds

1,1-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111820935
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111804623
1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038270
N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111804713
1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815205
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
1-(4-tert-butyl-1,3-thiazol-2-yl)-2,3,3-trimethylbutan-2-ol
CID 115401016
1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol
CID 103454424
1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815251
2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111804575
N'-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;dihydrochloride
CID 119928855
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111840199

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide (CID 111804619) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/Cc1nc(C(C)(C)C)cs1.I.
What is the InChIKey of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is BVVKWCPERMPQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S.HI/c1-6-17(7-2)12(14)15-8-11-16-10(9-18-11)13(3,4)5;/h9H,6-8H2,1-5H3,(H2,14,15);1H.
What are the key properties of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide?
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 396.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111804619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).