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

C12H16N4O2S2 — CID 43638456

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione
SMILESNc1nnc(SC2CC(=O)N(C3CCCCC3)C2=O)s1
InChIInChI=1S/C12H16N4O2S2/c13-11-14-15-12(20-11)19-8-6-9(17)16(10(8)18)7-4-2-1-3-5-7/h7-8H,1-6H2,(H2,13,14)
InChIKeyGWVKCLJDHFHKSU-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.67
Rot. Bonds3

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

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione (PubChem CID 43638456) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione
PubChem CID43638456
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione
SMILESNc1nnc(SC2CC(=O)N(C3CCCCC3)C2=O)s1
InChIInChI=1S/C12H16N4O2S2/c13-11-14-15-12(20-11)19-8-6-9(17)16(10(8)18)7-4-2-1-3-5-7/h7-8H,1-6H2,(H2,13,14)
InChIKeyGWVKCLJDHFHKSU-UHFFFAOYSA-N
XLogP1.67
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione (CID 43638456) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione is Nc1nnc(SC2CC(=O)N(C3CCCCC3)C2=O)s1.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione?
The InChIKey is GWVKCLJDHFHKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c13-11-14-15-12(20-11)19-8-6-9(17)16(10(8)18)7-4-2-1-3-5-7/h7-8H,1-6H2,(H2,13,14).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione?
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione has a molecular weight of 312.42 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione is sourced from PubChem (CID 43638456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).