2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide

C12H14FN3O3S2 — CID 63288833

IUPAC2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)NC2CCCNC2=O)ccc1F
InChIInChI=1S/C12H14FN3O3S2/c13-9-4-3-7(6-8(9)11(14)20)21(18,19)16-10-2-1-5-15-12(10)17/h3-4,6,10,16H,1-2,5H2,(H2,14,20)(H,15,17)
InChIKeyHXIMHNSJKKJSEK-UHFFFAOYSA-N
MW331.39 g/mol
LogP0.02
Rot. Bonds4

About 2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide

2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 63288833) has the molecular formula C12H14FN3O3S2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide
PubChem CID63288833
Molecular FormulaC12H14FN3O3S2
Molecular Weight331.39 g/mol
Exact Mass331.05
IUPAC Name2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)NC2CCCNC2=O)ccc1F
InChIInChI=1S/C12H14FN3O3S2/c13-9-4-3-7(6-8(9)11(14)20)21(18,19)16-10-2-1-5-15-12(10)17/h3-4,6,10,16H,1-2,5H2,(H2,14,20)(H,15,17)
InChIKeyHXIMHNSJKKJSEK-UHFFFAOYSA-N
XLogP0.02
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide (CID 63288833) is 2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide is NC(=S)c1cc(S(=O)(=O)NC2CCCNC2=O)ccc1F.
What is the InChIKey of 2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is HXIMHNSJKKJSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3S2/c13-9-4-3-7(6-8(9)11(14)20)21(18,19)16-10-2-1-5-15-12(10)17/h3-4,6,10,16H,1-2,5H2,(H2,14,20)(H,15,17).
What are the key properties of 2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide?
2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 331.39 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-oxopiperidin-3-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 63288833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).