2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine

C21H17N3S — CID 3387825

IUPAC2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine
SMILESc1ccc(Cn2s/c(=N/c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3S/c1-4-10-17(11-5-1)16-24-20(18-12-6-2-7-13-18)23-21(25-24)22-19-14-8-3-9-15-19/h1-15H,16H2/b22-21+
InChIKeyYWKXLWSLQFXBLS-QURGRASLSA-N
MW343.46 g/mol
LogP4.89
Rot. Bonds4

About 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine

2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine (PubChem CID 3387825) has the molecular formula C21H17N3S and a molecular weight of 343.46 g/mol. Its IUPAC name is 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine.

Molecular Properties

Compound Name2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine
PubChem CID3387825
Molecular FormulaC21H17N3S
Molecular Weight343.46 g/mol
Exact Mass343.11
IUPAC Name2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine
SMILESc1ccc(Cn2s/c(=N/c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3S/c1-4-10-17(11-5-1)16-24-20(18-12-6-2-7-13-18)23-21(25-24)22-19-14-8-3-9-15-19/h1-15H,16H2/b22-21+
InChIKeyYWKXLWSLQFXBLS-QURGRASLSA-N
XLogP4.89
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine?
The IUPAC name of 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine (CID 3387825) is 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine.
What is the SMILES notation for 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine?
The canonical SMILES for 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine is c1ccc(Cn2s/c(=N/c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine?
The InChIKey is YWKXLWSLQFXBLS-QURGRASLSA-N. The full InChI is InChI=1S/C21H17N3S/c1-4-10-17(11-5-1)16-24-20(18-12-6-2-7-13-18)23-21(25-24)22-19-14-8-3-9-15-19/h1-15H,16H2/b22-21+.
What are the key properties of 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine?
2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine has a molecular weight of 343.46 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-5-imine is sourced from PubChem (CID 3387825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).