1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide

C19H26FIN4S — CID 111535681

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCC2(c3ccc(F)cc3)CCC2)s1.I
InChIInChI=1S/C19H25FN4S.HI/c1-3-16-11-22-17(25-16)12-23-18(21-2)24-13-19(9-4-10-19)14-5-7-15(20)8-6-14;/h5-8,11H,3-4,9-10,12-13H2,1-2H3,(H2,21,23,24);1H
InChIKeyXMNSEPKTDFAVNR-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.25
Rot. Bonds6

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111535681) has the molecular formula C19H26FIN4S and a molecular weight of 488.41 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111535681
Molecular FormulaC19H26FIN4S
Molecular Weight488.41 g/mol
Exact Mass488.09
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCC2(c3ccc(F)cc3)CCC2)s1.I
InChIInChI=1S/C19H25FN4S.HI/c1-3-16-11-22-17(25-16)12-23-18(21-2)24-13-19(9-4-10-19)14-5-7-15(20)8-6-14;/h5-8,11H,3-4,9-10,12-13H2,1-2H3,(H2,21,23,24);1H
InChIKeyXMNSEPKTDFAVNR-UHFFFAOYSA-N
XLogP4.25
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.25
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-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 111533108
1-[(5-ethylthiophen-2-yl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111956682
1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586400
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111534641
1-cyclopentyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111495651
1-cyclopropyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 110934408
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine
CID 111533879
1-(cyclopropylmethyl)-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine
CID 111868214
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111513777
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953750
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111534715

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide (CID 111535681) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NCC2(c3ccc(F)cc3)CCC2)s1.I.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XMNSEPKTDFAVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4S.HI/c1-3-16-11-22-17(25-16)12-23-18(21-2)24-13-19(9-4-10-19)14-5-7-15(20)8-6-14;/h5-8,11H,3-4,9-10,12-13H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111535681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).