2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole

C16H14N2S2 — CID 673915

IUPAC2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SC(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C16H14N2S2/c1-12-17-18-16(19-12)20-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H3
InChIKeyQEGYBIWMEKCIGM-UHFFFAOYSA-N
MW298.44 g/mol
LogP4.73
Rot. Bonds4

About 2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole

2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole (PubChem CID 673915) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole
PubChem CID673915
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Name2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SC(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C16H14N2S2/c1-12-17-18-16(19-12)20-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H3
InChIKeyQEGYBIWMEKCIGM-UHFFFAOYSA-N
XLogP4.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole (CID 673915) is 2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole is Cc1nnc(SC(c2ccccc2)c2ccccc2)s1.
What is the InChIKey of 2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole?
The InChIKey is QEGYBIWMEKCIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S2/c1-12-17-18-16(19-12)20-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H3.
What are the key properties of 2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole?
2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole has a molecular weight of 298.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfanyl-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 673915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).