4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile

C16H12N4S2 — CID 2088994

IUPAC4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C16H12N4S2/c17-10-12-6-8-13(9-7-12)11-21-16-20-19-15(22-16)18-14-4-2-1-3-5-14/h1-9H,11H2,(H,18,19)
InChIKeyBFEWIHPZRPKPDL-UHFFFAOYSA-N
MW324.43 g/mol
LogP4.45
Rot. Bonds5

About 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile

4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 2088994) has the molecular formula C16H12N4S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID2088994
Molecular FormulaC16H12N4S2
Molecular Weight324.43 g/mol
Exact Mass324.05
IUPAC Name4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C16H12N4S2/c17-10-12-6-8-13(9-7-12)11-21-16-20-19-15(22-16)18-14-4-2-1-3-5-14/h1-9H,11H2,(H,18,19)
InChIKeyBFEWIHPZRPKPDL-UHFFFAOYSA-N
XLogP4.45
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile (CID 2088994) is 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnc(Nc3ccccc3)s2)cc1.
What is the InChIKey of 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is BFEWIHPZRPKPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S2/c17-10-12-6-8-13(9-7-12)11-21-16-20-19-15(22-16)18-14-4-2-1-3-5-14/h1-9H,11H2,(H,18,19).
What are the key properties of 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 324.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 2088994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).