1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine

C17H24N4S — CID 111794513

IUPAC1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCc1ncc(C)s1
InChIInChI=1S/C17H24N4S/c1-4-18-17(19-10-9-16-20-11-14(3)22-16)21-12-15-7-5-13(2)6-8-15/h5-8,11H,4,9-10,12H2,1-3H3,(H2,18,19,21)
InChIKeyAHXNENTWYGXAAH-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.06
Rot. Bonds6

About 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine

1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (PubChem CID 111794513) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
PubChem CID111794513
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCc1ncc(C)s1
InChIInChI=1S/C17H24N4S/c1-4-18-17(19-10-9-16-20-11-14(3)22-16)21-12-15-7-5-13(2)6-8-15/h5-8,11H,4,9-10,12H2,1-3H3,(H2,18,19,21)
InChIKeyAHXNENTWYGXAAH-UHFFFAOYSA-N
XLogP3.06
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.06
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-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111513254
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111987801
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111987816
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111790378
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111793490
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525314
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111795201
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111793442
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511763
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109404037
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111522793
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111987827

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (CID 111794513) is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is CCN/C(=N\Cc1ccc(C)cc1)NCCc1ncc(C)s1.
What is the InChIKey of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The InChIKey is AHXNENTWYGXAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-4-18-17(19-10-9-16-20-11-14(3)22-16)21-12-15-7-5-13(2)6-8-15/h5-8,11H,4,9-10,12H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine has a molecular weight of 316.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is sourced from PubChem (CID 111794513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).