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

C17H24N4S — CID 111243977

IUPAC1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCc1csc(C)n1
InChIInChI=1S/C17H24N4S/c1-4-18-17(19-10-9-16-12-22-14(3)21-16)20-11-15-7-5-13(2)6-8-15/h5-8,12H,4,9-11H2,1-3H3,(H2,18,19,20)
InChIKeyTXXZTMUGKDBWNN-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.06
Rot. Bonds6

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

1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111243977) 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-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111243977
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCc1csc(C)n1
InChIInChI=1S/C17H24N4S/c1-4-18-17(19-10-9-16-12-22-14(3)21-16)20-11-15-7-5-13(2)6-8-15/h5-8,12H,4,9-11H2,1-3H3,(H2,18,19,20)
InChIKeyTXXZTMUGKDBWNN-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

2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
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-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111244445
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871607
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932363
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934666
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111201053
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933552
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933729
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898340
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111243977) is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\Cc1ccc(C)cc1)NCCc1csc(C)n1.
What is the InChIKey of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is TXXZTMUGKDBWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-4-18-17(19-10-9-16-12-22-14(3)21-16)20-11-15-7-5-13(2)6-8-15/h5-8,12H,4,9-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111243977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).