5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide

C10H14N2O4S4 — CID 106270467

IUPAC5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C10H14N2O4S4/c1-12(7-4-5-19(13,14)6-7)20(15,16)9-3-2-8(18-9)10(11)17/h2-3,7H,4-6H2,1H3,(H2,11,17)
InChIKeyIHPYSGAEGGYUPA-UHFFFAOYSA-N
MW354.50 g/mol
LogP0.19
Rot. Bonds4

About 5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide

5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide (PubChem CID 106270467) has the molecular formula C10H14N2O4S4 and a molecular weight of 354.50 g/mol. Its IUPAC name is 5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide.

Molecular Properties

Compound Name5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide
PubChem CID106270467
Molecular FormulaC10H14N2O4S4
Molecular Weight354.50 g/mol
Exact Mass353.98
IUPAC Name5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C10H14N2O4S4/c1-12(7-4-5-19(13,14)6-7)20(15,16)9-3-2-8(18-9)10(11)17/h2-3,7H,4-6H2,1H3,(H2,11,17)
InChIKeyIHPYSGAEGGYUPA-UHFFFAOYSA-N
XLogP0.19
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[cyclopropyl(2-methylpropyl)sulfamoyl]thiophene-2-carbothioamide
CID 106270793
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide
CID 110678461
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
5-[cyclopentyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61026500
5-[methyl(2-methylsulfonylethyl)sulfamoyl]thiophene-2-carbothioamide
CID 106271507
4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 3738114
5-[2-methoxyethyl(methyl)sulfamoyl]thiophene-2-carbothioamide
CID 114166607
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophene-2-carbothioamide
CID 106271931
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787
4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286738
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 43648747
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,3,5,6-pentamethylbenzenesulfonamide
CID 7999416

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide?
The IUPAC name of 5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide (CID 106270467) is 5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide.
What is the SMILES notation for 5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide?
The canonical SMILES for 5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide is CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(N)=S)s1.
What is the InChIKey of 5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide?
The InChIKey is IHPYSGAEGGYUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S4/c1-12(7-4-5-19(13,14)6-7)20(15,16)9-3-2-8(18-9)10(11)17/h2-3,7H,4-6H2,1H3,(H2,11,17).
What are the key properties of 5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide?
5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide has a molecular weight of 354.50 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide is sourced from PubChem (CID 106270467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).