5-benzhydryl-3H-1,3,4-thiadiazole-2-thione

C15H12N2S2 — CID 46225813

IUPAC5-benzhydryl-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(C(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C15H12N2S2/c18-15-17-16-14(19-15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,17,18)
InChIKeyNYLCTMQHPFIJCL-UHFFFAOYSA-N
MW284.41 g/mol
LogP4.38
Rot. Bonds3

About 5-benzhydryl-3H-1,3,4-thiadiazole-2-thione

5-benzhydryl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 46225813) has the molecular formula C15H12N2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 5-benzhydryl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-benzhydryl-3H-1,3,4-thiadiazole-2-thione
PubChem CID46225813
Molecular FormulaC15H12N2S2
Molecular Weight284.41 g/mol
Exact Mass284.04
IUPAC Name5-benzhydryl-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(C(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C15H12N2S2/c18-15-17-16-14(19-15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,17,18)
InChIKeyNYLCTMQHPFIJCL-UHFFFAOYSA-N
XLogP4.38
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 54.38
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-benzhydryl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-benzhydryl-3H-1,3,4-thiadiazole-2-thione (CID 46225813) is 5-benzhydryl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-benzhydryl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-benzhydryl-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(C(c2ccccc2)c2ccccc2)s1.
What is the InChIKey of 5-benzhydryl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is NYLCTMQHPFIJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S2/c18-15-17-16-14(19-15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,17,18).
What are the key properties of 5-benzhydryl-3H-1,3,4-thiadiazole-2-thione?
5-benzhydryl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 284.41 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydryl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 46225813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).