(3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide

C9H11N3O2S — CID 97183618

IUPAC(3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide
SMILESCC1(C)[C@H](C(N)=S)C(=O)NC(=O)[C@H]1C#N
InChIInChI=1S/C9H11N3O2S/c1-9(2)4(3-10)7(13)12-8(14)5(9)6(11)15/h4-5H,1-2H3,(H2,11,15)(H,12,13,14)/t4-,5-/m1/s1
InChIKeyVPSUDLOPPTWEMZ-RFZPGFLSSA-N
MW225.27 g/mol
LogP-0.29
Rot. Bonds1

About (3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide

(3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide (PubChem CID 97183618) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is (3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide.

Molecular Properties

Compound Name(3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide
PubChem CID97183618
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name(3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide
SMILESCC1(C)[C@H](C(N)=S)C(=O)NC(=O)[C@H]1C#N
InChIInChI=1S/C9H11N3O2S/c1-9(2)4(3-10)7(13)12-8(14)5(9)6(11)15/h4-5H,1-2H3,(H2,11,15)(H,12,13,14)/t4-,5-/m1/s1
InChIKeyVPSUDLOPPTWEMZ-RFZPGFLSSA-N
XLogP-0.29
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide?
The IUPAC name of (3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide (CID 97183618) is (3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide.
What is the SMILES notation for (3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide?
The canonical SMILES for (3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide is CC1(C)[C@H](C(N)=S)C(=O)NC(=O)[C@H]1C#N.
What is the InChIKey of (3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide?
The InChIKey is VPSUDLOPPTWEMZ-RFZPGFLSSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-9(2)4(3-10)7(13)12-8(14)5(9)6(11)15/h4-5H,1-2H3,(H2,11,15)(H,12,13,14)/t4-,5-/m1/s1.
What are the key properties of (3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide?
(3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide has a molecular weight of 225.27 g/mol, XLogP of -0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-cyano-4,4-dimethyl-2,6-dioxopiperidine-3-carbothioamide is sourced from PubChem (CID 97183618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).