3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide

C12H20N4S7 — CID 22407691

IUPAC3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide
SMILESCCSN(SCC)C(=S)c1nsc(C(=S)N(SCC)SCC)n1
InChIInChI=1S/C12H20N4S7/c1-5-19-15(20-6-2)11(17)9-13-10(23-14-9)12(18)16(21-7-3)22-8-4/h5-8H2,1-4H3
InChIKeyLLHAAMMCDQOIJZ-UHFFFAOYSA-N
MW444.79 g/mol
LogP5.17
Rot. Bonds10

About 3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide

3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide (PubChem CID 22407691) has the molecular formula C12H20N4S7 and a molecular weight of 444.79 g/mol. Its IUPAC name is 3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide.

Molecular Properties

Compound Name3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide
PubChem CID22407691
Molecular FormulaC12H20N4S7
Molecular Weight444.79 g/mol
Exact Mass443.97
IUPAC Name3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide
SMILESCCSN(SCC)C(=S)c1nsc(C(=S)N(SCC)SCC)n1
InChIInChI=1S/C12H20N4S7/c1-5-19-15(20-6-2)11(17)9-13-10(23-14-9)12(18)16(21-7-3)22-8-4/h5-8H2,1-4H3
InChIKeyLLHAAMMCDQOIJZ-UHFFFAOYSA-N
XLogP5.17
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide?
The IUPAC name of 3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide (CID 22407691) is 3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide.
What is the SMILES notation for 3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide?
The canonical SMILES for 3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide is CCSN(SCC)C(=S)c1nsc(C(=S)N(SCC)SCC)n1.
What is the InChIKey of 3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide?
The InChIKey is LLHAAMMCDQOIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S7/c1-5-19-15(20-6-2)11(17)9-13-10(23-14-9)12(18)16(21-7-3)22-8-4/h5-8H2,1-4H3.
What are the key properties of 3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide?
3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide has a molecular weight of 444.79 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,5-N,5-N-tetrakis(ethylsulfanyl)-1,2,4-thiadiazole-3,5-dicarbothioamide is sourced from PubChem (CID 22407691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).