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

C12H22N4S2 — CID 111345815

IUPAC1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCSC)NCCc1csc(C)n1
InChIInChI=1S/C12H22N4S2/c1-4-13-12(15-7-8-17-3)14-6-5-11-9-18-10(2)16-11/h9H,4-8H2,1-3H3,(H2,13,14,15)
InChIKeyJEKDFVIFOMXCGV-UHFFFAOYSA-N
MW286.47 g/mol
LogP1.91
Rot. Bonds7

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

1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111345815) has the molecular formula C12H22N4S2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111345815
Molecular FormulaC12H22N4S2
Molecular Weight286.47 g/mol
Exact Mass286.13
IUPAC Name1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCSC)NCCc1csc(C)n1
InChIInChI=1S/C12H22N4S2/c1-4-13-12(15-7-8-17-3)14-6-5-11-9-18-10(2)16-11/h9H,4-8H2,1-3H3,(H2,13,14,15)
InChIKeyJEKDFVIFOMXCGV-UHFFFAOYSA-N
XLogP1.91
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 51.91
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933048
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111863283
1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933856
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932771
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350969
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111375826
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111170434
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111402200
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
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111933694

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111345815) is 1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\CCSC)NCCc1csc(C)n1.
What is the InChIKey of 1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is JEKDFVIFOMXCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S2/c1-4-13-12(15-7-8-17-3)14-6-5-11-9-18-10(2)16-11/h9H,4-8H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 286.47 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111345815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).