4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide

C12H15N3O3S2 — CID 106256335

IUPAC4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(C(N)=S)cc2)C1=O
InChIInChI=1S/C12H15N3O3S2/c1-15-7-6-10(12(15)16)14-20(17,18)9-4-2-8(3-5-9)11(13)19/h2-5,10,14H,6-7H2,1H3,(H2,13,19)
InChIKeyOZRYIERFIIFBOX-UHFFFAOYSA-N
MW313.40 g/mol
LogP-0.17
Rot. Bonds4

About 4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide

4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 106256335) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide
PubChem CID106256335
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(C(N)=S)cc2)C1=O
InChIInChI=1S/C12H15N3O3S2/c1-15-7-6-10(12(15)16)14-20(17,18)9-4-2-8(3-5-9)11(13)19/h2-5,10,14H,6-7H2,1H3,(H2,13,19)
InChIKeyOZRYIERFIIFBOX-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

2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106256330
2-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzoic acid
CID 104654715
1-methyl-2-oxo-3-(sulfamoylamino)pyrrolidine
CID 103682335
4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 43102649
3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250336
3-amino-4-fluoro-5-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250389
4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 79871097
4-(1-cyclopropylethylsulfamoyl)benzenecarbothioamide
CID 43533575
5-amino-2-chloro-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250243
3-amino-N-(1-methyl-2-oxopyrrolidin-3-yl)-3-sulfanylidenepropanamide
CID 106256271
4-acetyl-N-[1-(3,5-dimethylphenyl)-2-oxopyrrolidin-3-yl]benzenesulfonamide
CID 71838509
4-(oxan-3-ylsulfamoyl)benzenecarbothioamide
CID 63361664

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide (CID 106256335) is 4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide is CN1CCC(NS(=O)(=O)c2ccc(C(N)=S)cc2)C1=O.
What is the InChIKey of 4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is OZRYIERFIIFBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-15-7-6-10(12(15)16)14-20(17,18)9-4-2-8(3-5-9)11(13)19/h2-5,10,14H,6-7H2,1H3,(H2,13,19).
What are the key properties of 4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide?
4-[(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 4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106256335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).