3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione

C6H4N4S2 — CID 54070204

IUPAC3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione
SMILESS=c1nc(-c2cncnc2)[nH]s1
InChIInChI=1S/C6H4N4S2/c11-6-9-5(10-12-6)4-1-7-3-8-2-4/h1-3H,(H,9,10,11)
InChIKeyMFXGKYFYPWWXSR-UHFFFAOYSA-N
MW196.26 g/mol
LogP1.66
Rot. Bonds1

About 3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione

3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione (PubChem CID 54070204) has the molecular formula C6H4N4S2 and a molecular weight of 196.26 g/mol. Its IUPAC name is 3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione.

Molecular Properties

Compound Name3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione
PubChem CID54070204
Molecular FormulaC6H4N4S2
Molecular Weight196.26 g/mol
Exact Mass195.99
IUPAC Name3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione
SMILESS=c1nc(-c2cncnc2)[nH]s1
InChIInChI=1S/C6H4N4S2/c11-6-9-5(10-12-6)4-1-7-3-8-2-4/h1-3H,(H,9,10,11)
InChIKeyMFXGKYFYPWWXSR-UHFFFAOYSA-N
XLogP1.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
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 3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione?
The IUPAC name of 3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione (CID 54070204) is 3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione.
What is the SMILES notation for 3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione?
The canonical SMILES for 3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione is S=c1nc(-c2cncnc2)[nH]s1.
What is the InChIKey of 3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione?
The InChIKey is MFXGKYFYPWWXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4S2/c11-6-9-5(10-12-6)4-1-7-3-8-2-4/h1-3H,(H,9,10,11).
What are the key properties of 3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione?
3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione has a molecular weight of 196.26 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-5-yl-2H-1,2,4-thiadiazole-5-thione is sourced from PubChem (CID 54070204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).