5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C7H8N4S6 — CID 57024362

IUPAC5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)(Sc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1
InChIInChI=1S/C7H8N4S6/c1-7(2,16-5-10-8-3(12)14-5)17-6-11-9-4(13)15-6/h1-2H3,(H,8,12)(H,9,13)
InChIKeyQXHIGTZMCHQMAT-UHFFFAOYSA-N
MW340.57 g/mol
LogP4.34
Rot. Bonds4

About 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 57024362) has the molecular formula C7H8N4S6 and a molecular weight of 340.57 g/mol. Its IUPAC name is 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID57024362
Molecular FormulaC7H8N4S6
Molecular Weight340.57 g/mol
Exact Mass339.91
IUPAC Name5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)(Sc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1
InChIInChI=1S/C7H8N4S6/c1-7(2,16-5-10-8-3(12)14-5)17-6-11-9-4(13)15-6/h1-2H3,(H,8,12)(H,9,13)
InChIKeyQXHIGTZMCHQMAT-UHFFFAOYSA-N
XLogP4.34
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 57024362) is 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is CC(C)(Sc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1.
What is the InChIKey of 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is QXHIGTZMCHQMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S6/c1-7(2,16-5-10-8-3(12)14-5)17-6-11-9-4(13)15-6/h1-2H3,(H,8,12)(H,9,13).
What are the key properties of 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 340.57 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 57024362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).