2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide

C4H5N3OS2 — CID 71312787

IUPAC2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
SMILES[2H]C([2H])([2H])C(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8)/i1D3
InChIKeyDWSMAMSVZRCQMP-FIBGUPNXSA-N
MW178.26 g/mol
LogP1.16
Rot. Bonds2

About 2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide

2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide (PubChem CID 71312787) has the molecular formula C4H5N3OS2 and a molecular weight of 178.26 g/mol. Its IUPAC name is 2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
PubChem CID71312787
Molecular FormulaC4H5N3OS2
Molecular Weight178.26 g/mol
Exact Mass178.01
IUPAC Name2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
SMILES[2H]C([2H])([2H])C(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8)/i1D3
InChIKeyDWSMAMSVZRCQMP-FIBGUPNXSA-N
XLogP1.16
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide?
The IUPAC name of 2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide (CID 71312787) is 2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide.
What is the SMILES notation for 2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide?
The canonical SMILES for 2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide is [2H]C([2H])([2H])C(=O)Nc1n[nH]c(=S)s1.
What is the InChIKey of 2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide?
The InChIKey is DWSMAMSVZRCQMP-FIBGUPNXSA-N. The full InChI is InChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8)/i1D3.
What are the key properties of 2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide?
2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide has a molecular weight of 178.26 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide is sourced from PubChem (CID 71312787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).