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

C16H21FN4S — CID 111832733

IUPAC1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1csc(CC)n1
InChIInChI=1S/C16H21FN4S/c1-3-15-21-14(11-22-15)10-20-16(18-4-2)19-9-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyKXHLKSINAKFACV-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.10
Rot. Bonds6

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

1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine (PubChem CID 111832733) has the molecular formula C16H21FN4S and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine
PubChem CID111832733
Molecular FormulaC16H21FN4S
Molecular Weight320.44 g/mol
Exact Mass320.15
IUPAC Name1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1csc(CC)n1
InChIInChI=1S/C16H21FN4S/c1-3-15-21-14(11-22-15)10-20-16(18-4-2)19-9-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyKXHLKSINAKFACV-UHFFFAOYSA-N
XLogP3.10
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.10
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'}

Analyze 1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617776
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111244445
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111832730
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111232793
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 55021494
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111832772
2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
CID 111977858
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine
CID 111265709
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111964520
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111231992
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231518
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111832901

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine (CID 111832733) is 1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1)NCc1csc(CC)n1.
What is the InChIKey of 1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine?
The InChIKey is KXHLKSINAKFACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4S/c1-3-15-21-14(11-22-15)10-20-16(18-4-2)19-9-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine?
1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine has a molecular weight of 320.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111832733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).