1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

C17H24N4S — CID 111282883

IUPAC1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCc1ccc(CN(C)/C(=N/C)NCc2scnc2C)cc1
InChIInChI=1S/C17H24N4S/c1-5-14-6-8-15(9-7-14)11-21(4)17(18-3)19-10-16-13(2)20-12-22-16/h6-9,12H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyVPHOLKQCNOOSRY-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.22
Rot. Bonds5

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

1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111282883) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111282883
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCc1ccc(CN(C)/C(=N/C)NCc2scnc2C)cc1
InChIInChI=1S/C17H24N4S/c1-5-14-6-8-15(9-7-14)11-21(4)17(18-3)19-10-16-13(2)20-12-22-16/h6-9,12H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyVPHOLKQCNOOSRY-UHFFFAOYSA-N
XLogP3.22
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
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-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111282882
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111306074
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111281214
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111275454
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine
CID 119131520
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 63284109
N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111299283
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111275486
N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111299993
1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111635248

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111282883) is 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is CCc1ccc(CN(C)/C(=N/C)NCc2scnc2C)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is VPHOLKQCNOOSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-5-14-6-8-15(9-7-14)11-21(4)17(18-3)19-10-16-13(2)20-12-22-16/h6-9,12H,5,10-11H2,1-4H3,(H,18,19).
What are the key properties of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 316.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111282883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).