2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide

C12H15N3O3S2 — CID 106256330

IUPAC2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCN1CCC(NS(=O)(=O)c2ccccc2C(N)=S)C1=O
InChIInChI=1S/C12H15N3O3S2/c1-15-7-6-9(12(15)16)14-20(17,18)10-5-3-2-4-8(10)11(13)19/h2-5,9,14H,6-7H2,1H3,(H2,13,19)
InChIKeyQLXSYOVLCBTQHQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP-0.17
Rot. Bonds4

About 2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide

2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 106256330) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide
PubChem CID106256330
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCN1CCC(NS(=O)(=O)c2ccccc2C(N)=S)C1=O
InChIInChI=1S/C12H15N3O3S2/c1-15-7-6-9(12(15)16)14-20(17,18)10-5-3-2-4-8(10)11(13)19/h2-5,9,14H,6-7H2,1H3,(H2,13,19)
InChIKeyQLXSYOVLCBTQHQ-UHFFFAOYSA-N
XLogP-0.17
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106256335
2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106258909
2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 61470175
2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide
CID 82728362
5-amino-2-chloro-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250243
1-methyl-2-oxo-3-(sulfamoylamino)pyrrolidine
CID 103682335
2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 24690272
1-methyl-3-(2-methylsulfonylanilino)pyrrolidin-2-one
CID 106258032
5-amino-4-chloro-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250330
2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 43246304
2-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzoic acid
CID 104654715
2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide
CID 62546273

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide (CID 106256330) is 2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide is CN1CCC(NS(=O)(=O)c2ccccc2C(N)=S)C1=O.
What is the InChIKey of 2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is QLXSYOVLCBTQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-15-7-6-9(12(15)16)14-20(17,18)10-5-3-2-4-8(10)11(13)19/h2-5,9,14H,6-7H2,1H3,(H2,13,19).
What are the key properties of 2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide?
2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 313.40 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106256330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).