2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione

C8H6N4S4 — CID 4600808

IUPAC2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione
SMILESS=c1ccnc(SSc2nccc(=S)[nH]2)[nH]1
InChIInChI=1S/C8H6N4S4/c13-5-1-3-9-7(11-5)15-16-8-10-4-2-6(14)12-8/h1-4H,(H,9,11,13)(H,10,12,14)
InChIKeyUMCYRESQZVIMJI-UHFFFAOYSA-N
MW286.43 g/mol
LogP3.39
Rot. Bonds3

About 2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione

2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione (PubChem CID 4600808) has the molecular formula C8H6N4S4 and a molecular weight of 286.43 g/mol. Its IUPAC name is 2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione
PubChem CID4600808
Molecular FormulaC8H6N4S4
Molecular Weight286.43 g/mol
Exact Mass285.95
IUPAC Name2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione
SMILESS=c1ccnc(SSc2nccc(=S)[nH]2)[nH]1
InChIInChI=1S/C8H6N4S4/c13-5-1-3-9-7(11-5)15-16-8-10-4-2-6(14)12-8/h1-4H,(H,9,11,13)(H,10,12,14)
InChIKeyUMCYRESQZVIMJI-UHFFFAOYSA-N
XLogP3.39
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione (CID 4600808) is 2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione is S=c1ccnc(SSc2nccc(=S)[nH]2)[nH]1.
What is the InChIKey of 2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione?
The InChIKey is UMCYRESQZVIMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4S4/c13-5-1-3-9-7(11-5)15-16-8-10-4-2-6(14)12-8/h1-4H,(H,9,11,13)(H,10,12,14).
What are the key properties of 2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione?
2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione has a molecular weight of 286.43 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 4600808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).