5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione

C7H8N4S3 — CID 14298067

IUPAC5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCCn2ccnc2)s1
InChIInChI=1S/C7H8N4S3/c12-6-9-10-7(14-6)13-4-3-11-2-1-8-5-11/h1-2,5H,3-4H2,(H,9,12)
InChIKeyNXRITSVWYZAWJY-UHFFFAOYSA-N
MW244.37 g/mol
LogP2.19
Rot. Bonds4

About 5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione

5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 14298067) has the molecular formula C7H8N4S3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID14298067
Molecular FormulaC7H8N4S3
Molecular Weight244.37 g/mol
Exact Mass243.99
IUPAC Name5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCCn2ccnc2)s1
InChIInChI=1S/C7H8N4S3/c12-6-9-10-7(14-6)13-4-3-11-2-1-8-5-11/h1-2,5H,3-4H2,(H,9,12)
InChIKeyNXRITSVWYZAWJY-UHFFFAOYSA-N
XLogP2.19
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (CID 14298067) is 5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(SCCn2ccnc2)s1.
What is the InChIKey of 5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is NXRITSVWYZAWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S3/c12-6-9-10-7(14-6)13-4-3-11-2-1-8-5-11/h1-2,5H,3-4H2,(H,9,12).
What are the key properties of 5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 244.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 14298067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).