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

C13H20N4S6 — CID 57145398

IUPAC5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCC(Sc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1
InChIInChI=1S/C13H20N4S6/c1-2-3-4-5-6-7-8-9(20-12-16-14-10(18)22-12)21-13-17-15-11(19)23-13/h9H,2-8H2,1H3,(H,14,18)(H,15,19)
InChIKeyHFXFELRWGWPQSU-UHFFFAOYSA-N
MW424.73 g/mol
LogP6.68
Rot. Bonds11

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

5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 57145398) has the molecular formula C13H20N4S6 and a molecular weight of 424.73 g/mol. Its IUPAC name is 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID57145398
Molecular FormulaC13H20N4S6
Molecular Weight424.73 g/mol
Exact Mass424.00
IUPAC Name5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCC(Sc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1
InChIInChI=1S/C13H20N4S6/c1-2-3-4-5-6-7-8-9(20-12-16-14-10(18)22-12)21-13-17-15-11(19)23-13/h9H,2-8H2,1H3,(H,14,18)(H,15,19)
InChIKeyHFXFELRWGWPQSU-UHFFFAOYSA-N
XLogP6.68
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.73
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 57145398) is 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is CCCCCCCCC(Sc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1.
What is the InChIKey of 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is HFXFELRWGWPQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S6/c1-2-3-4-5-6-7-8-9(20-12-16-14-10(18)22-12)21-13-17-15-11(19)23-13/h9H,2-8H2,1H3,(H,14,18)(H,15,19).
What are the key properties of 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 424.73 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 57145398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).