2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide

C11H13FN2OS2 — CID 113295859

IUPAC2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCS(=O)CC2)cc1F
InChIInChI=1S/C11H13FN2OS2/c12-10-7-8(1-2-9(10)11(13)16)14-3-5-17(15)6-4-14/h1-2,7H,3-6H2,(H2,13,16)
InChIKeyQBQBEJSLWLAYGB-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.03
Rot. Bonds2

About 2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide

2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide (PubChem CID 113295859) has the molecular formula C11H13FN2OS2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide
PubChem CID113295859
Molecular FormulaC11H13FN2OS2
Molecular Weight272.37 g/mol
Exact Mass272.05
IUPAC Name2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCS(=O)CC2)cc1F
InChIInChI=1S/C11H13FN2OS2/c12-10-7-8(1-2-9(10)11(13)16)14-3-5-17(15)6-4-14/h1-2,7H,3-6H2,(H2,13,16)
InChIKeyQBQBEJSLWLAYGB-UHFFFAOYSA-N
XLogP1.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 113295802
2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368420
2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 115368294
4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide
CID 115368269
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide
CID 115367814
2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 113295932
4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
CID 113295776
2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368419
4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide
CID 135346960
1-(4-carbamothioyl-3-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 103195931
4-(4-ethenylpiperazin-1-yl)-2-fluorobenzamide
CID 178055839
2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide
CID 115368513

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide (CID 113295859) is 2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCS(=O)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide?
The InChIKey is QBQBEJSLWLAYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2OS2/c12-10-7-8(1-2-9(10)11(13)16)14-3-5-17(15)6-4-14/h1-2,7H,3-6H2,(H2,13,16).
What are the key properties of 2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide?
2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide has a molecular weight of 272.37 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide is sourced from PubChem (CID 113295859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).