5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione

C8H14N4S2 — CID 62641630

IUPAC5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(NCCN2CCCC2)s1
InChIInChI=1S/C8H14N4S2/c13-8-11-10-7(14-8)9-3-6-12-4-1-2-5-12/h1-6H2,(H,9,10)(H,11,13)
InChIKeyZXYJKWWADQJNQB-UHFFFAOYSA-N
MW230.36 g/mol
LogP1.71
Rot. Bonds4

About 5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione

5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 62641630) has the molecular formula C8H14N4S2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID62641630
Molecular FormulaC8H14N4S2
Molecular Weight230.36 g/mol
Exact Mass230.07
IUPAC Name5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(NCCN2CCCC2)s1
InChIInChI=1S/C8H14N4S2/c13-8-11-10-7(14-8)9-3-6-12-4-1-2-5-12/h1-6H2,(H,9,10)(H,11,13)
InChIKeyZXYJKWWADQJNQB-UHFFFAOYSA-N
XLogP1.71
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
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 5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione (CID 62641630) is 5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(NCCN2CCCC2)s1.
What is the InChIKey of 5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is ZXYJKWWADQJNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S2/c13-8-11-10-7(14-8)9-3-6-12-4-1-2-5-12/h1-6H2,(H,9,10)(H,11,13).
What are the key properties of 5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione?
5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 230.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 62641630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).