NUY
- Molecular formula
- C12 H18 N2 O S
- Molecular weight (g/mol)
- 238.36
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- [4-(propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone
- SMILES
- CC(C)N1CCN(CC1)C(=O)c2cccs2
- Isomeric SMILES
- CC(C)N1CCN(CC1)C(=O)c2cccs2
- InChI
- InChI=1S/C12H18N2OS/c1-10(2)13-5-7-14(8-6-13)12(15)11-4-3-9-16-11/h3-4,9-10H,5-8H2,1-2H3
- InChIKey
- ZEVVAPJSMUTCRY-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 3
- HBD
- 0
- TPSA (Ų)
- 23.55
- cLogP
- 1.91
- Chiral atoms
- 0
- Molar refractivity
- 66.93
- Rings
- 2
- Aromatic rings
- 1
- Fraction Csp³
- 0.58
- Formal charge
- 0
Calculated properties
QED0.786
NPScore-0.374357743
SAScore7.796837256