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

C16H22N4S — CID 110954784

IUPAC2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCc1csc(C)n1
InChIInChI=1S/C16H22N4S/c1-3-17-16(19-11-14-7-5-4-6-8-14)18-10-9-15-12-21-13(2)20-15/h4-8,12H,3,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyMAWDSQJHRCNHJC-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.75
Rot. Bonds6

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

2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 110954784) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID110954784
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCc1csc(C)n1
InChIInChI=1S/C16H22N4S/c1-3-17-16(19-11-14-7-5-4-6-8-14)18-10-9-15-12-21-13(2)20-15/h4-8,12H,3,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyMAWDSQJHRCNHJC-UHFFFAOYSA-N
XLogP2.75
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
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-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111932667
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934356
N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111932200
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932599
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-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871607
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933606
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111343229
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111934073

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 110954784) is 2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\Cc1ccccc1)NCCc1csc(C)n1.
What is the InChIKey of 2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is MAWDSQJHRCNHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-3-17-16(19-11-14-7-5-4-6-8-14)18-10-9-15-12-21-13(2)20-15/h4-8,12H,3,9-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 302.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 110954784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).