3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide

C12H16N4O3S2 — CID 106597777

IUPAC3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1S(=O)(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C12H16N4O3S2/c13-12(20)11-9(4-3-5-14-11)21(18,19)15-8-10(17)16-6-1-2-7-16/h3-5,15H,1-2,6-8H2,(H2,13,20)
InChIKeyRAJMDLBAHHWWPP-UHFFFAOYSA-N
MW328.42 g/mol
LogP-0.38
Rot. Bonds5

About 3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide

3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 106597777) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID106597777
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC Name3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1S(=O)(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C12H16N4O3S2/c13-12(20)11-9(4-3-5-14-11)21(18,19)15-8-10(17)16-6-1-2-7-16/h3-5,15H,1-2,6-8H2,(H2,13,20)
InChIKeyRAJMDLBAHHWWPP-UHFFFAOYSA-N
XLogP-0.38
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-sulfonamide
CID 106545352
2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-N-cyclopropylacetamide
CID 106596660
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597973
2,3-dichloro-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 39668267
N-[2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 106597853
ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate
CID 106597141
3-(dicyclopropylmethylsulfamoyl)pyridine-2-carbothioamide
CID 106596886
3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597633
3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide
CID 106597383
2-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110712533
3-[(2-methylpyrazol-3-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597314

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide (CID 106597777) is 3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide is NC(=S)c1ncccc1S(=O)(=O)NCC(=O)N1CCCC1.
What is the InChIKey of 3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is RAJMDLBAHHWWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S2/c13-12(20)11-9(4-3-5-14-11)21(18,19)15-8-10(17)16-6-1-2-7-16/h3-5,15H,1-2,6-8H2,(H2,13,20).
What are the key properties of 3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide?
3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 328.42 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106597777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).