2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C17H27N5S2 — CID 111934457

IUPAC2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1csc(C(C)(C)C)n1)NCCc1csc(C)n1
InChIInChI=1S/C17H27N5S2/c1-6-18-16(19-8-7-13-10-23-12(2)21-13)20-9-14-11-24-15(22-14)17(3,4)5/h10-11H,6-9H2,1-5H3,(H2,18,19,20)
InChIKeyNPVAJIIPYOXSIA-UHFFFAOYSA-N
MW365.57 g/mol
LogP3.50
Rot. Bonds6

About 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111934457) has the molecular formula C17H27N5S2 and a molecular weight of 365.57 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111934457
Molecular FormulaC17H27N5S2
Molecular Weight365.57 g/mol
Exact Mass365.17
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1csc(C(C)(C)C)n1)NCCc1csc(C)n1
InChIInChI=1S/C17H27N5S2/c1-6-18-16(19-8-7-13-10-23-12(2)21-13)20-9-14-11-24-15(22-14)17(3,4)5/h10-11H,6-9H2,1-5H3,(H2,18,19,20)
InChIKeyNPVAJIIPYOXSIA-UHFFFAOYSA-N
XLogP3.50
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934456
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351420
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111932667
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905639
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111533375
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131669
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898340
1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111345815
N-[2-[[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928259

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111934457) is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\Cc1csc(C(C)(C)C)n1)NCCc1csc(C)n1.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is NPVAJIIPYOXSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S2/c1-6-18-16(19-8-7-13-10-23-12(2)21-13)20-9-14-11-24-15(22-14)17(3,4)5/h10-11H,6-9H2,1-5H3,(H2,18,19,20).
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 365.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111934457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).