copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate

C12H20CuN10S4 — CID 6102420

IUPACcopper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate
SMILES[Cu+2].[S-]c1nnc(N2CNCCNCN(c3nnc([S-])s3)CNCCNC2)s1
InChIInChI=1S/C12H22N10S4.Cu/c23-11-19-17-9(25-11)21-5-13-1-2-14-6-22(8-16-4-3-15-7-21)10-18-20-12(24)26-10;/h13-16H,1-8H2,(H,19,23)(H,20,24);/q;+2/p-2
InChIKeyINKLOXIGKBQNGG-UHFFFAOYSA-L
MW496.18 g/mol
LogP-1.29
Rot. Bonds2

About copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate

copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate (PubChem CID 6102420) has the molecular formula C12H20CuN10S4 and a molecular weight of 496.18 g/mol. Its IUPAC name is copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate.

Molecular Properties

Compound Namecopper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate
PubChem CID6102420
Molecular FormulaC12H20CuN10S4
Molecular Weight496.18 g/mol
Exact Mass495.01
IUPAC Namecopper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate
SMILES[Cu+2].[S-]c1nnc(N2CNCCNCN(c3nnc([S-])s3)CNCCNC2)s1
InChIInChI=1S/C12H22N10S4.Cu/c23-11-19-17-9(25-11)21-5-13-1-2-14-6-22(8-16-4-3-15-7-21)10-18-20-12(24)26-10;/h13-16H,1-8H2,(H,19,23)(H,20,24);/q;+2/p-2
InChIKeyINKLOXIGKBQNGG-UHFFFAOYSA-L
XLogP-1.29
TPSA106.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.18
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate with MolForge

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Related Compounds

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3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-c]pyrimidine
CID 19902665
2-piperidin-1-yl-5-piperidin-3-yl-1,3,4-thiadiazole
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2-(3,3-dimethylpiperazin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 82993713
2-(2-cyclopropyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-1,3,4-thiadiazole
CID 121185568
1-thiophen-2-ylimidazolidine
CID 66739278
2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole
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4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116668857
2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanenitrile
CID 65209826
2-(3,6-dihydro-2H-pyridin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 130614265

Frequently Asked Questions

What is the IUPAC name of copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate?
The IUPAC name of copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate (CID 6102420) is copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate.
What is the SMILES notation for copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate?
The canonical SMILES for copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate is [Cu+2].[S-]c1nnc(N2CNCCNCN(c3nnc([S-])s3)CNCCNC2)s1.
What is the InChIKey of copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate?
The InChIKey is INKLOXIGKBQNGG-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H22N10S4.Cu/c23-11-19-17-9(25-11)21-5-13-1-2-14-6-22(8-16-4-3-15-7-21)10-18-20-12(24)26-10;/h13-16H,1-8H2,(H,19,23)(H,20,24);/q;+2/p-2.
What are the key properties of copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate?
copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate has a molecular weight of 496.18 g/mol, XLogP of -1.29, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper 5-[10-(5-sulfido-1,3,4-thiadiazol-2-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-1,3,4-thiadiazole-2-thiolate is sourced from PubChem (CID 6102420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).