pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone

C7H9N3OS2 — CID 130650648

IUPACpyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone
SMILESO=C(c1n[nH]c(=S)s1)N1CCCC1
InChIInChI=1S/C7H9N3OS2/c11-6(10-3-1-2-4-10)5-8-9-7(12)13-5/h1-4H2,(H,9,12)
InChIKeyDTHWZNPNQPBEPD-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.44
Rot. Bonds1

About pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone

pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone (PubChem CID 130650648) has the molecular formula C7H9N3OS2 and a molecular weight of 215.30 g/mol. Its IUPAC name is pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone
PubChem CID130650648
Molecular FormulaC7H9N3OS2
Molecular Weight215.30 g/mol
Exact Mass215.02
IUPAC Namepyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone
SMILESO=C(c1n[nH]c(=S)s1)N1CCCC1
InChIInChI=1S/C7H9N3OS2/c11-6(10-3-1-2-4-10)5-8-9-7(12)13-5/h1-4H2,(H,9,12)
InChIKeyDTHWZNPNQPBEPD-UHFFFAOYSA-N
XLogP1.44
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
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 pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone?
The IUPAC name of pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone (CID 130650648) is pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone.
What is the SMILES notation for pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone?
The canonical SMILES for pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone is O=C(c1n[nH]c(=S)s1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone?
The InChIKey is DTHWZNPNQPBEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS2/c11-6(10-3-1-2-4-10)5-8-9-7(12)13-5/h1-4H2,(H,9,12).
What are the key properties of pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone?
pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone has a molecular weight of 215.30 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone is sourced from PubChem (CID 130650648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).