N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide

C20H33NOSSe — CID 102372561

IUPACN-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide
SMILESCC(=S)N[C@H]1CCCCCC[C@@H]1[Se][C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C20H33NOSSe/c1-13(23)21-15-9-7-5-6-8-10-16(15)24-17-14-11-12-20(4,18(17)22)19(14,2)3/h14-17H,5-12H2,1-4H3,(H,21,23)/t14-,15+,16+,17+,20+/m1/s1
InChIKeyKTUTXAFBBVURIF-WDHIOAMHSA-N
MW414.52 g/mol
LogP4.95
Rot. Bonds3

About N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide

N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide (PubChem CID 102372561) has the molecular formula C20H33NOSSe and a molecular weight of 414.52 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide
PubChem CID102372561
Molecular FormulaC20H33NOSSe
Molecular Weight414.52 g/mol
Exact Mass415.14
IUPAC NameN-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide
SMILESCC(=S)N[C@H]1CCCCCC[C@@H]1[Se][C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C20H33NOSSe/c1-13(23)21-15-9-7-5-6-8-10-16(15)24-17-14-11-12-20(4,18(17)22)19(14,2)3/h14-17H,5-12H2,1-4H3,(H,21,23)/t14-,15+,16+,17+,20+/m1/s1
InChIKeyKTUTXAFBBVURIF-WDHIOAMHSA-N
XLogP4.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide?
The IUPAC name of N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide (CID 102372561) is N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide.
What is the SMILES notation for N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide?
The canonical SMILES for N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide is CC(=S)N[C@H]1CCCCCC[C@@H]1[Se][C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide?
The InChIKey is KTUTXAFBBVURIF-WDHIOAMHSA-N. The full InChI is InChI=1S/C20H33NOSSe/c1-13(23)21-15-9-7-5-6-8-10-16(15)24-17-14-11-12-20(4,18(17)22)19(14,2)3/h14-17H,5-12H2,1-4H3,(H,21,23)/t14-,15+,16+,17+,20+/m1/s1.
What are the key properties of N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide?
N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide has a molecular weight of 414.52 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]cyclooctyl]ethanethioamide is sourced from PubChem (CID 102372561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).