2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine

C16H24F2N4O2S — CID 111903269

IUPAC2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C16H24F2N4O2S/c1-2-19-16(21-12-13-11-14(17)3-4-15(13)18)20-5-6-22-7-9-25(23,24)10-8-22/h3-4,11H,2,5-10,12H2,1H3,(H2,19,20,21)
InChIKeyBERPEWXVKVQZPB-UHFFFAOYSA-N
MW374.46 g/mol
LogP0.75
Rot. Bonds6

About 2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine

2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine (PubChem CID 111903269) has the molecular formula C16H24F2N4O2S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
PubChem CID111903269
Molecular FormulaC16H24F2N4O2S
Molecular Weight374.46 g/mol
Exact Mass374.16
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C16H24F2N4O2S/c1-2-19-16(21-12-13-11-14(17)3-4-15(13)18)20-5-6-22-7-9-25(23,24)10-8-22/h3-4,11H,2,5-10,12H2,1H3,(H2,19,20,21)
InChIKeyBERPEWXVKVQZPB-UHFFFAOYSA-N
XLogP0.75
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 50.75
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'}

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Related Compounds

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-methoxyphenyl)methyl]guanidine
CID 111218205
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111903305
2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111938610
2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111866296
2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111866295
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111903073
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111785488
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938664
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111903072

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine (CID 111903269) is 2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine is CCN/C(=N\Cc1cc(F)ccc1F)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine?
The InChIKey is BERPEWXVKVQZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O2S/c1-2-19-16(21-12-13-11-14(17)3-4-15(13)18)20-5-6-22-7-9-25(23,24)10-8-22/h3-4,11H,2,5-10,12H2,1H3,(H2,19,20,21).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine?
2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine has a molecular weight of 374.46 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111903269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).