1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea

C11H12N2O4S3 — CID 102566915

IUPAC1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
SMILESO=S1(=O)C=CC(NC(=S)NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C11H12N2O4S3/c14-19(15)7-6-9(8-19)12-11(18)13-20(16,17)10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,12,13,18)
InChIKeyMKLBNEDSNCFGNK-UHFFFAOYSA-N
MW332.43 g/mol
LogP0.15
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea

1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea (PubChem CID 102566915) has the molecular formula C11H12N2O4S3 and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
PubChem CID102566915
Molecular FormulaC11H12N2O4S3
Molecular Weight332.43 g/mol
Exact Mass332.00
IUPAC Name1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
SMILESO=S1(=O)C=CC(NC(=S)NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C11H12N2O4S3/c14-19(15)7-6-9(8-19)12-11(18)13-20(16,17)10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,12,13,18)
InChIKeyMKLBNEDSNCFGNK-UHFFFAOYSA-N
XLogP0.15
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 50.15
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

4-(benzenesulfonamidomethyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 42571690
1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 2000353
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea
CID 3810935
1-(1-adamantyl)-3-(benzenesulfonyl)thiourea
CID 20571166
2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 81322778
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
CID 43828485
1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 43828131
sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride
CID 173361364
(3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide
CID 166291996
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-(2-phenylindol-1-yl)acetamide
CID 42651779
3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide
CID 97202425
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide
CID 81480398

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
The IUPAC name of 1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea (CID 102566915) is 1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
The canonical SMILES for 1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea is O=S1(=O)C=CC(NC(=S)NS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
The InChIKey is MKLBNEDSNCFGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S3/c14-19(15)7-6-9(8-19)12-11(18)13-20(16,17)10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,12,13,18).
What are the key properties of 1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea has a molecular weight of 332.43 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea is sourced from PubChem (CID 102566915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).