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

C10H16N2O4S3 — CID 3791486

IUPAC3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
SMILESCN(C(=S)NC1C=CS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O4S3/c1-12(9-3-5-19(15,16)7-9)10(17)11-8-2-4-18(13,14)6-8/h2,4,8-9H,3,5-7H2,1H3,(H,11,17)
InChIKeyGSHRZVXQZSOUSA-UHFFFAOYSA-N
MW324.45 g/mol
LogP-0.71
Rot. Bonds2

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

3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea (PubChem CID 3791486) has the molecular formula C10H16N2O4S3 and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea.

Molecular Properties

Compound Name3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
PubChem CID3791486
Molecular FormulaC10H16N2O4S3
Molecular Weight324.45 g/mol
Exact Mass324.03
IUPAC Name3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
SMILESCN(C(=S)NC1C=CS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O4S3/c1-12(9-3-5-19(15,16)7-9)10(17)11-8-2-4-18(13,14)6-8/h2,4,8-9H,3,5-7H2,1H3,(H,11,17)
InChIKeyGSHRZVXQZSOUSA-UHFFFAOYSA-N
XLogP-0.71
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-methylthiourea?
The IUPAC name of 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea (CID 3791486) is 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea.
What is the SMILES notation for 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea?
The canonical SMILES for 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea is CN(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-methylthiourea?
The InChIKey is GSHRZVXQZSOUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S3/c1-12(9-3-5-19(15,16)7-9)10(17)11-8-2-4-18(13,14)6-8/h2,4,8-9H,3,5-7H2,1H3,(H,11,17).
What are the key properties of 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea?
3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea has a molecular weight of 324.45 g/mol, XLogP of -0.71, 2 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-methylthiourea is sourced from PubChem (CID 3791486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).