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

C17H27F2IN4O3S — CID 111866295

IUPAC2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCCN1CCS(=O)(=O)CC1.I
InChIInChI=1S/C17H26F2N4O3S.HI/c1-2-20-17(21-7-8-23-9-11-27(24,25)12-10-23)22-13-14-5-3-4-6-15(14)26-16(18)19;/h3-6,16H,2,7-13H2,1H3,(H2,20,21,22);1H
InChIKeyYADJILNLUBQLPJ-UHFFFAOYSA-N
MW532.40 g/mol
LogP1.69
Rot. Bonds8

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

2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111866295) has the molecular formula C17H27F2IN4O3S and a molecular weight of 532.40 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111866295
Molecular FormulaC17H27F2IN4O3S
Molecular Weight532.40 g/mol
Exact Mass532.08
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCCN1CCS(=O)(=O)CC1.I
InChIInChI=1S/C17H26F2N4O3S.HI/c1-2-20-17(21-7-8-23-9-11-27(24,25)12-10-23)22-13-14-5-3-4-6-15(14)26-16(18)19;/h3-6,16H,2,7-13H2,1H3,(H2,20,21,22);1H
InChIKeyYADJILNLUBQLPJ-UHFFFAOYSA-N
XLogP1.69
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.40
LogP ≤ 51.69
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

2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111866296
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111218205
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111866328
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111866061
2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111903269
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111233505
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683526
2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111938610
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182599
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111880732
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111865349
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938664

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111866295) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)F)NCCN1CCS(=O)(=O)CC1.I.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is YADJILNLUBQLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O3S.HI/c1-2-20-17(21-7-8-23-9-11-27(24,25)12-10-23)22-13-14-5-3-4-6-15(14)26-16(18)19;/h3-6,16H,2,7-13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 532.40 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111866295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).