sodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate

C8H11N4NaS3 — CID 23690464

IUPACsodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate
SMILESCc1nsc(N2CCN(C(=S)[S-])CC2)n1.[Na+]
InChIInChI=1S/C8H12N4S3.Na/c1-6-9-7(15-10-6)11-2-4-12(5-3-11)8(13)14;/h2-5H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyJCLQYCSHSFILAG-UHFFFAOYSA-M
MW282.39 g/mol
LogP-2.20
Rot. Bonds1

About sodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate

sodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate (PubChem CID 23690464) has the molecular formula C8H11N4NaS3 and a molecular weight of 282.39 g/mol. Its IUPAC name is sodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate.

Molecular Properties

Compound Namesodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate
PubChem CID23690464
Molecular FormulaC8H11N4NaS3
Molecular Weight282.39 g/mol
Exact Mass282.00
IUPAC Namesodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate
SMILESCc1nsc(N2CCN(C(=S)[S-])CC2)n1.[Na+]
InChIInChI=1S/C8H12N4S3.Na/c1-6-9-7(15-10-6)11-2-4-12(5-3-11)8(13)14;/h2-5H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyJCLQYCSHSFILAG-UHFFFAOYSA-M
XLogP-2.20
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 5-2.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-((dimethylamino)methyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine
CID 332609
1-(3-Ethyl-1,2,4-thiadiazol-5-yl)piperazine
CID 53403990
2-[4-(3-Ethyl-1,2,4-thiadiazol-5-yl)-2,6-dimethylpiperazin-1-yl]acetonitrile
CID 126829220
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetonitrile
CID 107304513
3-[(4-Methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole
CID 112721913
5-(4-(2-Fluoroethyl)piperazin-1-yl)-3-methyl-1,2,4-thiadiazole
CID 121020694
3-Ethyl-5-[4-(3-fluoropropyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 126817237
5-[4-(2,2-Difluoroethyl)piperazin-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 133328684
3-Methyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133431568
CID 170845301
CID 170845301
5-(4-Ethylpiperazin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 174715120
1-(3-Methyl-1,2,4-thiadiazol-5-yl)piperazine
CID 20384280

Frequently Asked Questions

What is the IUPAC name of sodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate?
The IUPAC name of sodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate (CID 23690464) is sodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate.
What is the SMILES notation for sodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate?
The canonical SMILES for sodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate is Cc1nsc(N2CCN(C(=S)[S-])CC2)n1.[Na+].
What is the InChIKey of sodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate?
The InChIKey is JCLQYCSHSFILAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N4S3.Na/c1-6-9-7(15-10-6)11-2-4-12(5-3-11)8(13)14;/h2-5H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate?
sodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate has a molecular weight of 282.39 g/mol, XLogP of -2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbodithioate is sourced from PubChem (CID 23690464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).