1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol

C6H8N6O2S2 — CID 87602543

IUPAC1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol
SMILESOCC(O)(Nc1ncns1)Nc1ncns1
InChIInChI=1S/C6H8N6O2S2/c13-1-6(14,11-4-7-2-9-15-4)12-5-8-3-10-16-5/h2-3,13-14H,1H2,(H,7,9,11)(H,8,10,12)
InChIKeySKLMYZYNVNLVHX-UHFFFAOYSA-N
MW260.30 g/mol
LogP-0.45
Rot. Bonds5

About 1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol

1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol (PubChem CID 87602543) has the molecular formula C6H8N6O2S2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol.

Molecular Properties

Compound Name1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol
PubChem CID87602543
Molecular FormulaC6H8N6O2S2
Molecular Weight260.30 g/mol
Exact Mass260.02
IUPAC Name1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol
SMILESOCC(O)(Nc1ncns1)Nc1ncns1
InChIInChI=1S/C6H8N6O2S2/c13-1-6(14,11-4-7-2-9-15-4)12-5-8-3-10-16-5/h2-3,13-14H,1H2,(H,7,9,11)(H,8,10,12)
InChIKeySKLMYZYNVNLVHX-UHFFFAOYSA-N
XLogP-0.45
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol?
The IUPAC name of 1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol (CID 87602543) is 1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol.
What is the SMILES notation for 1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol?
The canonical SMILES for 1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol is OCC(O)(Nc1ncns1)Nc1ncns1.
What is the InChIKey of 1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol?
The InChIKey is SKLMYZYNVNLVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6O2S2/c13-1-6(14,11-4-7-2-9-15-4)12-5-8-3-10-16-5/h2-3,13-14H,1H2,(H,7,9,11)(H,8,10,12).
What are the key properties of 1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol?
1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol has a molecular weight of 260.30 g/mol, XLogP of -0.45, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(1,2,4-thiadiazol-5-ylamino)ethane-1,2-diol is sourced from PubChem (CID 87602543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).