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

C11H13N3S2 — CID 2731076

IUPAC5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1cc(C)c(Nc2n[nH]c(=S)s2)cc1C
InChIInChI=1S/C11H13N3S2/c1-6-4-8(3)9(5-7(6)2)12-10-13-14-11(15)16-10/h4-5H,1-3H3,(H,12,13)(H,14,15)
InChIKeyYACMKKONCLXQPH-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.87
Rot. Bonds2

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

5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2731076) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID2731076
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1cc(C)c(Nc2n[nH]c(=S)s2)cc1C
InChIInChI=1S/C11H13N3S2/c1-6-4-8(3)9(5-7(6)2)12-10-13-14-11(15)16-10/h4-5H,1-3H3,(H,12,13)(H,14,15)
InChIKeyYACMKKONCLXQPH-UHFFFAOYSA-N
XLogP3.87
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 53.87
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 5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione (CID 2731076) is 5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione is Cc1cc(C)c(Nc2n[nH]c(=S)s2)cc1C.
What is the InChIKey of 5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is YACMKKONCLXQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-6-4-8(3)9(5-7(6)2)12-10-13-14-11(15)16-10/h4-5H,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 251.38 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2731076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).