5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione

C11H10N2S3 — CID 173116034

IUPAC5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Cc2ccc(C=CS)cc2)s1
InChIInChI=1S/C11H10N2S3/c14-6-5-8-1-3-9(4-2-8)7-10-12-13-11(15)16-10/h1-6,14H,7H2,(H,13,15)
InChIKeyGZHBXRJNRAROFY-UHFFFAOYSA-N
MW266.42 g/mol
LogP3.69
Rot. Bonds3

About 5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione

5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 173116034) has the molecular formula C11H10N2S3 and a molecular weight of 266.42 g/mol. Its IUPAC name is 5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID173116034
Molecular FormulaC11H10N2S3
Molecular Weight266.42 g/mol
Exact Mass266.00
IUPAC Name5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Cc2ccc(C=CS)cc2)s1
InChIInChI=1S/C11H10N2S3/c14-6-5-8-1-3-9(4-2-8)7-10-12-13-11(15)16-10/h1-6,14H,7H2,(H,13,15)
InChIKeyGZHBXRJNRAROFY-UHFFFAOYSA-N
XLogP3.69
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione (CID 173116034) is 5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(Cc2ccc(C=CS)cc2)s1.
What is the InChIKey of 5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is GZHBXRJNRAROFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S3/c14-6-5-8-1-3-9(4-2-8)7-10-12-13-11(15)16-10/h1-6,14H,7H2,(H,13,15).
What are the key properties of 5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione?
5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 266.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-sulfanylethenyl)phenyl]methyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 173116034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).