5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione

C8H16N4S2 — CID 29062939

IUPAC5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCCN(CC)CCNc1n[nH]c(=S)s1
InChIInChI=1S/C8H16N4S2/c1-3-12(4-2)6-5-9-7-10-11-8(13)14-7/h3-6H2,1-2H3,(H,9,10)(H,11,13)
InChIKeyVTXJDOZUXWDOKP-UHFFFAOYSA-N
MW232.38 g/mol
LogP1.95
Rot. Bonds6

About 5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione

5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 29062939) has the molecular formula C8H16N4S2 and a molecular weight of 232.38 g/mol. Its IUPAC name is 5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID29062939
Molecular FormulaC8H16N4S2
Molecular Weight232.38 g/mol
Exact Mass232.08
IUPAC Name5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCCN(CC)CCNc1n[nH]c(=S)s1
InChIInChI=1S/C8H16N4S2/c1-3-12(4-2)6-5-9-7-10-11-8(13)14-7/h3-6H2,1-2H3,(H,9,10)(H,11,13)
InChIKeyVTXJDOZUXWDOKP-UHFFFAOYSA-N
XLogP1.95
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.38
LogP ≤ 51.95
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-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione (CID 29062939) is 5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione is CCN(CC)CCNc1n[nH]c(=S)s1.
What is the InChIKey of 5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is VTXJDOZUXWDOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S2/c1-3-12(4-2)6-5-9-7-10-11-8(13)14-7/h3-6H2,1-2H3,(H,9,10)(H,11,13).
What are the key properties of 5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 232.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diethylamino)ethylamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 29062939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).