1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C16H22FIN4S — CID 111832730

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CN/C(=N\C)NCCc2ccc(F)cc2)cs1.I
InChIInChI=1S/C16H21FN4S.HI/c1-3-15-21-14(11-22-15)10-20-16(18-2)19-9-8-12-4-6-13(17)7-5-12;/h4-7,11H,3,8-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyQHIIIVUKJHDINQ-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.37
Rot. Bonds6

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

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111832730) has the molecular formula C16H22FIN4S and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111832730
Molecular FormulaC16H22FIN4S
Molecular Weight448.35 g/mol
Exact Mass448.06
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CN/C(=N\C)NCCc2ccc(F)cc2)cs1.I
InChIInChI=1S/C16H21FN4S.HI/c1-3-15-21-14(11-22-15)10-20-16(18-2)19-9-8-12-4-6-13(17)7-5-12;/h4-7,11H,3,8-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyQHIIIVUKJHDINQ-UHFFFAOYSA-N
XLogP3.37
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.37
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111832821
1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 111196114
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine
CID 111832733
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964524
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361624
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111230589
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 55021494
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393694
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359411
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897346
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361625

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111832730) is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is CCc1nc(CN/C(=N\C)NCCc2ccc(F)cc2)cs1.I.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QHIIIVUKJHDINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4S.HI/c1-3-15-21-14(11-22-15)10-20-16(18-2)19-9-8-12-4-6-13(17)7-5-12;/h4-7,11H,3,8-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111832730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).