3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea

C11H18N2O4S3 — CID 3789184

IUPAC3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea
SMILESCCN(C(=S)NC1C=CS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O4S3/c1-2-13(10-4-6-20(16,17)8-10)11(18)12-9-3-5-19(14,15)7-9/h3,5,9-10H,2,4,6-8H2,1H3,(H,12,18)
InChIKeyKTICUFHHUCCJGG-UHFFFAOYSA-N
MW338.48 g/mol
LogP-0.32
Rot. Bonds3

About 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea

3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea (PubChem CID 3789184) has the molecular formula C11H18N2O4S3 and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea.

Molecular Properties

Compound Name3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea
PubChem CID3789184
Molecular FormulaC11H18N2O4S3
Molecular Weight338.48 g/mol
Exact Mass338.04
IUPAC Name3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea
SMILESCCN(C(=S)NC1C=CS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O4S3/c1-2-13(10-4-6-20(16,17)8-10)11(18)12-9-3-5-19(14,15)7-9/h3,5,9-10H,2,4,6-8H2,1H3,(H,12,18)
InChIKeyKTICUFHHUCCJGG-UHFFFAOYSA-N
XLogP-0.32
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea?
The IUPAC name of 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea (CID 3789184) is 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea.
What is the SMILES notation for 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea?
The canonical SMILES for 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea is CCN(C(=S)NC1C=CS(=O)(=O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea?
The InChIKey is KTICUFHHUCCJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S3/c1-2-13(10-4-6-20(16,17)8-10)11(18)12-9-3-5-19(14,15)7-9/h3,5,9-10H,2,4,6-8H2,1H3,(H,12,18).
What are the key properties of 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea?
3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea has a molecular weight of 338.48 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea is sourced from PubChem (CID 3789184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).