3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide

C11H13F2N3OS — CID 81294670

IUPAC3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N2CCS(=O)CC2)c(F)c1
InChIInChI=1S/C11H13F2N3OS/c12-8-5-7(11(14)15)6-9(13)10(8)16-1-3-18(17)4-2-16/h5-6H,1-4H2,(H3,14,15)
InChIKeyLQSGTIVJOKRRSZ-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.82
Rot. Bonds2

About 3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide

3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide (PubChem CID 81294670) has the molecular formula C11H13F2N3OS and a molecular weight of 273.31 g/mol. Its IUPAC name is 3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
PubChem CID81294670
Molecular FormulaC11H13F2N3OS
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N2CCS(=O)CC2)c(F)c1
InChIInChI=1S/C11H13F2N3OS/c12-8-5-7(11(14)15)6-9(13)10(8)16-1-3-18(17)4-2-16/h5-6H,1-4H2,(H3,14,15)
InChIKeyLQSGTIVJOKRRSZ-UHFFFAOYSA-N
XLogP0.82
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 81294385
3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
CID 81285670
3,5-difluoro-4-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 81293618
4-(4-tert-butylpiperidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81285537
3,5-difluoro-4-[4-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 81294206
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
CID 63667633
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide
CID 81285395
2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine
CID 63785690
4-[3-(dimethylamino)piperidin-1-yl]-3,5-difluorobenzenecarboximidamide
CID 81293736
4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81285524
5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
CID 107930407
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide
CID 82750380

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide?
The IUPAC name of 3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide (CID 81294670) is 3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(N2CCS(=O)CC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide?
The InChIKey is LQSGTIVJOKRRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3OS/c12-8-5-7(11(14)15)6-9(13)10(8)16-1-3-18(17)4-2-16/h5-6H,1-4H2,(H3,14,15).
What are the key properties of 3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide?
3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide has a molecular weight of 273.31 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide is sourced from PubChem (CID 81294670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).