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

C21H27N5S2 — CID 109421106

IUPAC3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1csc(CCc2ccccc2)n1)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H27N5S2/c1-4-22-21(26(3)13-19-15-27-16(2)24-19)23-12-18-14-28-20(25-18)11-10-17-8-6-5-7-9-17/h5-9,14-15H,4,10-13H2,1-3H3,(H,22,23)
InChIKeyUQXCTXWHXIXMST-UHFFFAOYSA-N
MW413.62 g/mol
LogP4.29
Rot. Bonds8

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

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine (PubChem CID 109421106) has the molecular formula C21H27N5S2 and a molecular weight of 413.62 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine
PubChem CID109421106
Molecular FormulaC21H27N5S2
Molecular Weight413.62 g/mol
Exact Mass413.17
IUPAC Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1csc(CCc2ccccc2)n1)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H27N5S2/c1-4-22-21(26(3)13-19-15-27-16(2)24-19)23-12-18-14-28-20(25-18)11-10-17-8-6-5-7-9-17/h5-9,14-15H,4,10-13H2,1-3H3,(H,22,23)
InChIKeyUQXCTXWHXIXMST-UHFFFAOYSA-N
XLogP4.29
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.62
LogP ≤ 54.29
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'}

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Related Compounds

2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424871
3-ethyl-1-methyl-2-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424283
2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421941
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenylmethoxyethyl)guanidine
CID 109423636
2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423624
3-ethyl-1-methyl-2-[(4-methylsulfanylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422670
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423043
3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424397
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109421379
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109425385

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine (CID 109421106) is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine is CCN/C(=N\Cc1csc(CCc2ccccc2)n1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine?
The InChIKey is UQXCTXWHXIXMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5S2/c1-4-22-21(26(3)13-19-15-27-16(2)24-19)23-12-18-14-28-20(25-18)11-10-17-8-6-5-7-9-17/h5-9,14-15H,4,10-13H2,1-3H3,(H,22,23).
What are the key properties of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine?
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine has a molecular weight of 413.62 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine is sourced from PubChem (CID 109421106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).