N-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide

C9H16N2S — CID 87740893

IUPACN-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide
SMILES[2H]C([2H])([2H])C(NC(C)=S)C1=CCNCC1
InChIInChI=1S/C9H16N2S/c1-7(11-8(2)12)9-3-5-10-6-4-9/h3,7,10H,4-6H2,1-2H3,(H,11,12)/i1D3
InChIKeyHKZPSNMADXFIMQ-FIBGUPNXSA-N
MW187.33 g/mol
LogP1.23
Rot. Bonds3

About N-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide

N-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide (PubChem CID 87740893) has the molecular formula C9H16N2S and a molecular weight of 187.33 g/mol. Its IUPAC name is N-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide.

Molecular Properties

Compound NameN-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide
PubChem CID87740893
Molecular FormulaC9H16N2S
Molecular Weight187.33 g/mol
Exact Mass187.12
IUPAC NameN-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide
SMILES[2H]C([2H])([2H])C(NC(C)=S)C1=CCNCC1
InChIInChI=1S/C9H16N2S/c1-7(11-8(2)12)9-3-5-10-6-4-9/h3,7,10H,4-6H2,1-2H3,(H,11,12)/i1D3
InChIKeyHKZPSNMADXFIMQ-FIBGUPNXSA-N
XLogP1.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide?
The IUPAC name of N-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide (CID 87740893) is N-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide.
What is the SMILES notation for N-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide?
The canonical SMILES for N-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide is [2H]C([2H])([2H])C(NC(C)=S)C1=CCNCC1.
What is the InChIKey of N-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide?
The InChIKey is HKZPSNMADXFIMQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H16N2S/c1-7(11-8(2)12)9-3-5-10-6-4-9/h3,7,10H,4-6H2,1-2H3,(H,11,12)/i1D3.
What are the key properties of N-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide?
N-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide has a molecular weight of 187.33 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trideuterio-1-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]ethanethioamide is sourced from PubChem (CID 87740893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).