1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

C14H20F3IN4O3S — CID 111142228

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(OCC(F)(F)F)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H19F3N4O3S.HI/c1-18-13(21-11-3-5-25(22,23)8-11)20-7-10-2-4-19-12(6-10)24-9-14(15,16)17;/h2,4,6,11H,3,5,7-9H2,1H3,(H2,18,20,21);1H
InChIKeyZTYJVYNRAAXWMB-UHFFFAOYSA-N
MW508.30 g/mol
LogP1.49
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111142228) has the molecular formula C14H20F3IN4O3S and a molecular weight of 508.30 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111142228
Molecular FormulaC14H20F3IN4O3S
Molecular Weight508.30 g/mol
Exact Mass508.03
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(OCC(F)(F)F)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H19F3N4O3S.HI/c1-18-13(21-11-3-5-25(22,23)8-11)20-7-10-2-4-19-12(6-10)24-9-14(15,16)17;/h2,4,6,11H,3,5,7-9H2,1H3,(H2,18,20,21);1H
InChIKeyZTYJVYNRAAXWMB-UHFFFAOYSA-N
XLogP1.49
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.30
LogP ≤ 51.49
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-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111761034
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111141971
ethyl 4-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327578
1-(1,1-dioxothiolan-3-yl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111142999
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111131707
1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 132972743
1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111140989
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111792342
1-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
tert-butyl N-[2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885332
1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111576289
N-tert-butyl-2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]acetamide
CID 111384517

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111142228) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccnc(OCC(F)(F)F)c1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is ZTYJVYNRAAXWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3S.HI/c1-18-13(21-11-3-5-25(22,23)8-11)20-7-10-2-4-19-12(6-10)24-9-14(15,16)17;/h2,4,6,11H,3,5,7-9H2,1H3,(H2,18,20,21);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 508.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111142228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).