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

C18H25F2IN4O2S — CID 111533836

IUPAC1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCc2ncc(CC)s2)ccc1OC(F)F.I
InChIInChI=1S/C18H24F2N4O2S.HI/c1-4-13-10-22-16(27-13)11-24-18(21-3)23-9-12-6-7-14(26-17(19)20)15(8-12)25-5-2;/h6-8,10,17H,4-5,9,11H2,1-3H3,(H2,21,23,24);1H
InChIKeyBKKLHCZPUZVNSP-UHFFFAOYSA-N
MW526.39 g/mol
LogP4.19
Rot. Bonds9

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

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111533836) has the molecular formula C18H25F2IN4O2S and a molecular weight of 526.39 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111533836
Molecular FormulaC18H25F2IN4O2S
Molecular Weight526.39 g/mol
Exact Mass526.07
IUPAC Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCc2ncc(CC)s2)ccc1OC(F)F.I
InChIInChI=1S/C18H24F2N4O2S.HI/c1-4-13-10-22-16(27-13)11-24-18(21-3)23-9-12-6-7-14(26-17(19)20)15(8-12)25-5-2;/h6-8,10,17H,4-5,9,11H2,1-3H3,(H2,21,23,24);1H
InChIKeyBKKLHCZPUZVNSP-UHFFFAOYSA-N
XLogP4.19
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223736
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine
CID 111592533
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584234
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250598
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229940
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472223
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111536083
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217058
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950763
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605227
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359578
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852153

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111533836) is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is CCOc1cc(CN/C(=N/C)NCc2ncc(CC)s2)ccc1OC(F)F.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is BKKLHCZPUZVNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O2S.HI/c1-4-13-10-22-16(27-13)11-24-18(21-3)23-9-12-6-7-14(26-17(19)20)15(8-12)25-5-2;/h6-8,10,17H,4-5,9,11H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.39 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111533836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).