3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide

C12H15F2N3S — CID 81294385

IUPAC3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N2CCCSCC2)c(F)c1
InChIInChI=1S/C12H15F2N3S/c13-9-6-8(12(15)16)7-10(14)11(9)17-2-1-4-18-5-3-17/h6-7H,1-5H2,(H3,15,16)
InChIKeyRMBGUCAPTGINJP-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.19
Rot. Bonds2

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

3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide (PubChem CID 81294385) has the molecular formula C12H15F2N3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
PubChem CID81294385
Molecular FormulaC12H15F2N3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N2CCCSCC2)c(F)c1
InChIInChI=1S/C12H15F2N3S/c13-9-6-8(12(15)16)7-10(14)11(9)17-2-1-4-18-5-3-17/h6-7H,1-5H2,(H3,15,16)
InChIKeyRMBGUCAPTGINJP-UHFFFAOYSA-N
XLogP2.19
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.19
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-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
CID 81294670
4-[3-(dimethylamino)piperidin-1-yl]-3,5-difluorobenzenecarboximidamide
CID 81293736
3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 82799956
3,5-difluoro-4-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 81293618
4-(4-tert-butylpiperidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81285537
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide
CID 81285395
3,5-difluoro-4-[4-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 81294206
3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
CID 81285670
4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81285524
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide
CID 82750380
4-(2-ethylpiperidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81293713
2-pyrrolidin-1-ylpyrimidine-5-carboximidamide
CID 83877819

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide?
The IUPAC name of 3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide (CID 81294385) is 3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(N2CCCSCC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide?
The InChIKey is RMBGUCAPTGINJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3S/c13-9-6-8(12(15)16)7-10(14)11(9)17-2-1-4-18-5-3-17/h6-7H,1-5H2,(H3,15,16).
What are the key properties of 3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide?
3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide has a molecular weight of 271.34 g/mol, XLogP of 2.19, 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-(1,4-thiazepan-4-yl)benzenecarboximidamide is sourced from PubChem (CID 81294385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).