2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile

C9H12N4OS2 — CID 47405314

IUPAC2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(N2CCOCC2)s1
InChIInChI=1S/C9H12N4OS2/c1-7(6-10)15-9-12-11-8(16-9)13-2-4-14-5-3-13/h7H,2-5H2,1H3
InChIKeyFWLAERIWQNIRII-UHFFFAOYSA-N
MW256.36 g/mol
LogP1.38
Rot. Bonds3

About 2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile

2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile (PubChem CID 47405314) has the molecular formula C9H12N4OS2 and a molecular weight of 256.36 g/mol. Its IUPAC name is 2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
PubChem CID47405314
Molecular FormulaC9H12N4OS2
Molecular Weight256.36 g/mol
Exact Mass256.05
IUPAC Name2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(N2CCOCC2)s1
InChIInChI=1S/C9H12N4OS2/c1-7(6-10)15-9-12-11-8(16-9)13-2-4-14-5-3-13/h7H,2-5H2,1H3
InChIKeyFWLAERIWQNIRII-UHFFFAOYSA-N
XLogP1.38
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.36
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile (CID 47405314) is 2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile is CC(C#N)Sc1nnc(N2CCOCC2)s1.
What is the InChIKey of 2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile?
The InChIKey is FWLAERIWQNIRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS2/c1-7(6-10)15-9-12-11-8(16-9)13-2-4-14-5-3-13/h7H,2-5H2,1H3.
What are the key properties of 2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile?
2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile has a molecular weight of 256.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 47405314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).