3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide

C11H12N2O4S2 — CID 43822814

IUPAC3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)NC2CCOC2=O)c1
InChIInChI=1S/C11H12N2O4S2/c12-10(18)7-2-1-3-8(6-7)19(15,16)13-9-4-5-17-11(9)14/h1-3,6,9,13H,4-5H2,(H2,12,18)
InChIKeyDWUGIESYWKDKKX-UHFFFAOYSA-N
MW300.36 g/mol
LogP-0.09
Rot. Bonds4

About 3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide

3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 43822814) has the molecular formula C11H12N2O4S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide
PubChem CID43822814
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Name3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)NC2CCOC2=O)c1
InChIInChI=1S/C11H12N2O4S2/c12-10(18)7-2-1-3-8(6-7)19(15,16)13-9-4-5-17-11(9)14/h1-3,6,9,13H,4-5H2,(H2,12,18)
InChIKeyDWUGIESYWKDKKX-UHFFFAOYSA-N
XLogP-0.09
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.09
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

methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate
CID 47066852
3-(cyclopentylsulfamoyl)benzenecarbothioamide
CID 24690582
3-(cycloheptylsulfamoyl)benzenecarbothioamide
CID 43346188
3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
CID 113467242
4-acetyl-N-[(3S)-2-oxooxolan-3-yl]benzenesulfonamide
CID 29288988
4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide
CID 43822810
4-(3-chloroanilino)-N-[(3S)-2-oxooxolan-3-yl]benzenesulfonamide
CID 129065761
4-cyano-N-(2-oxooxolan-3-yl)benzenesulfonamide
CID 43822806
4-[(2-oxooxolan-3-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 65416177
3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 43131461
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
1,3-dimethyl-2,4-dioxo-N-(2-oxooxolan-3-yl)quinazoline-6-sulfonamide
CID 51066200

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide (CID 43822814) is 3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide is NC(=S)c1cccc(S(=O)(=O)NC2CCOC2=O)c1.
What is the InChIKey of 3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is DWUGIESYWKDKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c12-10(18)7-2-1-3-8(6-7)19(15,16)13-9-4-5-17-11(9)14/h1-3,6,9,13H,4-5H2,(H2,12,18).
What are the key properties of 3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide?
3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 300.36 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 43822814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).