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

C9H7ClN2S2 — CID 83649207

IUPAC5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C9H7ClN2S2/c10-7-3-1-2-6(4-7)5-8-11-12-9(13)14-8/h1-4H,5H2,(H,12,13)
InChIKeyLAVOCLKABUECHW-UHFFFAOYSA-N
MW242.76 g/mol
LogP3.44
Rot. Bonds2

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

5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 83649207) has the molecular formula C9H7ClN2S2 and a molecular weight of 242.76 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID83649207
Molecular FormulaC9H7ClN2S2
Molecular Weight242.76 g/mol
Exact Mass241.97
IUPAC Name5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C9H7ClN2S2/c10-7-3-1-2-6(4-7)5-8-11-12-9(13)14-8/h1-4H,5H2,(H,12,13)
InChIKeyLAVOCLKABUECHW-UHFFFAOYSA-N
XLogP3.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione (CID 83649207) is 5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(Cc2cccc(Cl)c2)s1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is LAVOCLKABUECHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S2/c10-7-3-1-2-6(4-7)5-8-11-12-9(13)14-8/h1-4H,5H2,(H,12,13).
What are the key properties of 5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 242.76 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 83649207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).