1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C17H26F3IN4O2S — CID 111268534

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCN1CCS(=O)(=O)CC1.I
InChIInChI=1S/C17H25F3N4O2S.HI/c1-2-21-16(22-6-7-24-8-10-27(25,26)11-9-24)23-13-14-4-3-5-15(12-14)17(18,19)20;/h3-5,12H,2,6-11,13H2,1H3,(H2,21,22,23);1H
InChIKeyMCXWSQRUCSIVJG-UHFFFAOYSA-N
MW534.39 g/mol
LogP2.11
Rot. Bonds6

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111268534) has the molecular formula C17H26F3IN4O2S and a molecular weight of 534.39 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111268534
Molecular FormulaC17H26F3IN4O2S
Molecular Weight534.39 g/mol
Exact Mass534.08
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCN1CCS(=O)(=O)CC1.I
InChIInChI=1S/C17H25F3N4O2S.HI/c1-2-21-16(22-6-7-24-8-10-27(25,26)11-9-24)23-13-14-4-3-5-15(12-14)17(18,19)20;/h3-5,12H,2,6-11,13H2,1H3,(H2,21,22,23);1H
InChIKeyMCXWSQRUCSIVJG-UHFFFAOYSA-N
XLogP2.11
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251731
1-ethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268262
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268106
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111233505
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111147967
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111268302
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182599
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111783663
1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268551
3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111268011
1-(2-benzylsulfinylethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111764718

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111268534) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCN1CCS(=O)(=O)CC1.I.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MCXWSQRUCSIVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2S.HI/c1-2-21-16(22-6-7-24-8-10-27(25,26)11-9-24)23-13-14-4-3-5-15(12-14)17(18,19)20;/h3-5,12H,2,6-11,13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 534.39 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111268534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).