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

C8H10N4S6 — CID 147081222

IUPAC5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(CSc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1
InChIInChI=1S/C8H10N4S6/c1-2-4(16-8-12-10-6(14)18-8)3-15-7-11-9-5(13)17-7/h4H,2-3H2,1H3,(H,9,13)(H,10,14)
InChIKeyBGYONMUDJVENJV-UHFFFAOYSA-N
MW354.60 g/mol
LogP4.38
Rot. Bonds6

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

5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 147081222) has the molecular formula C8H10N4S6 and a molecular weight of 354.60 g/mol. Its IUPAC name is 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID147081222
Molecular FormulaC8H10N4S6
Molecular Weight354.60 g/mol
Exact Mass353.92
IUPAC Name5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(CSc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1
InChIInChI=1S/C8H10N4S6/c1-2-4(16-8-12-10-6(14)18-8)3-15-7-11-9-5(13)17-7/h4H,2-3H2,1H3,(H,9,13)(H,10,14)
InChIKeyBGYONMUDJVENJV-UHFFFAOYSA-N
XLogP4.38
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 147081222) is 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butylsulfanyl]-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]butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is CCC(CSc1n[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]butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is BGYONMUDJVENJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S6/c1-2-4(16-8-12-10-6(14)18-8)3-15-7-11-9-5(13)17-7/h4H,2-3H2,1H3,(H,9,13)(H,10,14).
What are the key properties of 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 354.60 g/mol, XLogP of 4.38, 6 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]butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 147081222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).