1,1-dioxothiolane-3-carbothioamide

C5H9NO2S2 — CID 61058038

IUPAC1,1-dioxothiolane-3-carbothioamide
SMILESNC(=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C5H9NO2S2/c6-5(9)4-1-2-10(7,8)3-4/h4H,1-3H2,(H2,6,9)
InChIKeyFZBZEMBZFXEKRN-UHFFFAOYSA-N
MW179.27 g/mol
LogP-0.29
Rot. Bonds1

About 1,1-dioxothiolane-3-carbothioamide

1,1-dioxothiolane-3-carbothioamide (PubChem CID 61058038) has the molecular formula C5H9NO2S2 and a molecular weight of 179.27 g/mol. Its IUPAC name is 1,1-dioxothiolane-3-carbothioamide.

Molecular Properties

Compound Name1,1-dioxothiolane-3-carbothioamide
PubChem CID61058038
Molecular FormulaC5H9NO2S2
Molecular Weight179.27 g/mol
Exact Mass179.01
IUPAC Name1,1-dioxothiolane-3-carbothioamide
SMILESNC(=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C5H9NO2S2/c6-5(9)4-1-2-10(7,8)3-4/h4H,1-3H2,(H2,6,9)
InChIKeyFZBZEMBZFXEKRN-UHFFFAOYSA-N
XLogP-0.29
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1-dioxothiolane-3-carbothioamide?
The IUPAC name of 1,1-dioxothiolane-3-carbothioamide (CID 61058038) is 1,1-dioxothiolane-3-carbothioamide.
What is the SMILES notation for 1,1-dioxothiolane-3-carbothioamide?
The canonical SMILES for 1,1-dioxothiolane-3-carbothioamide is NC(=S)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxothiolane-3-carbothioamide?
The InChIKey is FZBZEMBZFXEKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S2/c6-5(9)4-1-2-10(7,8)3-4/h4H,1-3H2,(H2,6,9).
What are the key properties of 1,1-dioxothiolane-3-carbothioamide?
1,1-dioxothiolane-3-carbothioamide has a molecular weight of 179.27 g/mol, XLogP of -0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothiolane-3-carbothioamide is sourced from PubChem (CID 61058038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).