5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile

C9H14N4S2 — CID 65256230

IUPAC5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCSc1nnc(N)s1
InChIInChI=1S/C9H14N4S2/c1-9(2,6-10)4-3-5-14-8-13-12-7(11)15-8/h3-5H2,1-2H3,(H2,11,12)
InChIKeyKRGWQYMMJXTAAF-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.54
Rot. Bonds5

About 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile

5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile (PubChem CID 65256230) has the molecular formula C9H14N4S2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile
PubChem CID65256230
Molecular FormulaC9H14N4S2
Molecular Weight242.37 g/mol
Exact Mass242.07
IUPAC Name5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCSc1nnc(N)s1
InChIInChI=1S/C9H14N4S2/c1-9(2,6-10)4-3-5-14-8-13-12-7(11)15-8/h3-5H2,1-2H3,(H2,11,12)
InChIKeyKRGWQYMMJXTAAF-UHFFFAOYSA-N
XLogP2.54
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile (CID 65256230) is 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCSc1nnc(N)s1.
What is the InChIKey of 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile?
The InChIKey is KRGWQYMMJXTAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S2/c1-9(2,6-10)4-3-5-14-8-13-12-7(11)15-8/h3-5H2,1-2H3,(H2,11,12).
What are the key properties of 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile?
5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile has a molecular weight of 242.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65256230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).