2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile

C11H6N4OS2 — CID 71825365

IUPAC2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile
SMILESCc1nnc(Sc2ccc(C=C(C#N)C#N)o2)s1
InChIInChI=1S/C11H6N4OS2/c1-7-14-15-11(17-7)18-10-3-2-9(16-10)4-8(5-12)6-13/h2-4H,1H3
InChIKeyPGRCKECBVMSSCO-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.02
Rot. Bonds3

About 2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile

2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile (PubChem CID 71825365) has the molecular formula C11H6N4OS2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile
PubChem CID71825365
Molecular FormulaC11H6N4OS2
Molecular Weight274.33 g/mol
Exact Mass274.00
IUPAC Name2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile
SMILESCc1nnc(Sc2ccc(C=C(C#N)C#N)o2)s1
InChIInChI=1S/C11H6N4OS2/c1-7-14-15-11(17-7)18-10-3-2-9(16-10)4-8(5-12)6-13/h2-4H,1H3
InChIKeyPGRCKECBVMSSCO-UHFFFAOYSA-N
XLogP3.02
TPSA86.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile (CID 71825365) is 2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile is Cc1nnc(Sc2ccc(C=C(C#N)C#N)o2)s1.
What is the InChIKey of 2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile?
The InChIKey is PGRCKECBVMSSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4OS2/c1-7-14-15-11(17-7)18-10-3-2-9(16-10)4-8(5-12)6-13/h2-4H,1H3.
What are the key properties of 2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile?
2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile has a molecular weight of 274.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 71825365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).