3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H16N4O2S — CID 64831018

IUPAC3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCNc1snnc1CN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C12H16N4O2S/c1-4-13-9-6(14-15-19-9)5-16-10(17)7-8(11(16)18)12(7,2)3/h7-8,13H,4-5H2,1-3H3
InChIKeyPTBUDKBGLNNYLW-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.11
Rot. Bonds4

About 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64831018) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64831018
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCNc1snnc1CN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C12H16N4O2S/c1-4-13-9-6(14-15-19-9)5-16-10(17)7-8(11(16)18)12(7,2)3/h7-8,13H,4-5H2,1-3H3
InChIKeyPTBUDKBGLNNYLW-UHFFFAOYSA-N
XLogP1.11
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Related Compounds

3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 62208007
3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-thiazinane-2,4-dione
CID 113382332
2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione
CID 62209408
4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine
CID 62231992
5-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methyl]imidazolidine-2,4-dione
CID 62207477
N-ethyl-4-[(4-ethylpiperidin-1-yl)methyl]thiadiazol-5-amine
CID 55046378
N-ethyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]thiadiazol-5-amine
CID 114539495
4-[(4-cyclopropylpiperazin-1-yl)methyl]-N-ethylthiadiazol-5-amine
CID 62209514
3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one
CID 55046530
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-N-ethylthiadiazol-5-amine
CID 55046143
N-ethyl-4-[(4-propylpiperazin-1-yl)methyl]thiadiazol-5-amine
CID 62178572
N-ethyl-4-[(2-ethylmorpholin-4-yl)methyl]thiadiazol-5-amine
CID 55046502

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64831018) is 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CCNc1snnc1CN1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is PTBUDKBGLNNYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-4-13-9-6(14-15-19-9)5-16-10(17)7-8(11(16)18)12(7,2)3/h7-8,13H,4-5H2,1-3H3.
What are the key properties of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 280.35 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64831018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).