3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide

C12H16N2O4S3 — CID 81042057

IUPAC3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C12H16N2O4S3/c13-12(19)9-3-1-4-10(7-9)21(17,18)14-8-11-5-2-6-20(11,15)16/h1,3-4,7,11,14H,2,5-6,8H2,(H2,13,19)
InChIKeyLFIQPVULWDJOQV-UHFFFAOYSA-N
MW348.47 g/mol
LogP0.18
Rot. Bonds5

About 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide

3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 81042057) has the molecular formula C12H16N2O4S3 and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID81042057
Molecular FormulaC12H16N2O4S3
Molecular Weight348.47 g/mol
Exact Mass348.03
IUPAC Name3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C12H16N2O4S3/c13-12(19)9-3-1-4-10(7-9)21(17,18)14-8-11-5-2-6-20(11,15)16/h1,3-4,7,11,14H,2,5-6,8H2,(H2,13,19)
InChIKeyLFIQPVULWDJOQV-UHFFFAOYSA-N
XLogP0.18
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 50.18
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

3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 81039346
3-(cyclopentylsulfamoyl)benzenecarbothioamide
CID 24690582
N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydrazinylpyridine-4-sulfonamide
CID 81040484
3-(cycloheptylsulfamoyl)benzenecarbothioamide
CID 43346188
3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 60857196
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 79083016
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81038480
3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide
CID 43552526
N-[(1,1-dioxothiolan-2-yl)methyl]-6-oxo-1H-pyridine-3-sulfonamide
CID 81040838
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzenesulfonamide
CID 81043484
2-[(3-carbamothioylphenyl)sulfonylamino]-N-methylacetamide
CID 43310617

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide (CID 81042057) is 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide is NC(=S)c1cccc(S(=O)(=O)NCC2CCCS2(=O)=O)c1.
What is the InChIKey of 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is LFIQPVULWDJOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S3/c13-12(19)9-3-1-4-10(7-9)21(17,18)14-8-11-5-2-6-20(11,15)16/h1,3-4,7,11,14H,2,5-6,8H2,(H2,13,19).
What are the key properties of 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide?
3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 348.47 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 81042057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).