9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane

C10H16N2S — CID 58019084

IUPAC9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane
SMILES[C-]#[N+]C1(C)C2CSCC1CN(C)C2
InChIInChI=1S/C10H16N2S/c1-10(11-2)8-4-12(3)5-9(10)7-13-6-8/h8-9H,4-7H2,1,3H3
InChIKeyGUNWURAUHWZGPU-UHFFFAOYSA-N
MW196.32 g/mol
LogP1.59
Rot. Bonds

About 9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane

9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane (PubChem CID 58019084) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane
PubChem CID58019084
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane
SMILES[C-]#[N+]C1(C)C2CSCC1CN(C)C2
InChIInChI=1S/C10H16N2S/c1-10(11-2)8-4-12(3)5-9(10)7-13-6-8/h8-9H,4-7H2,1,3H3
InChIKeyGUNWURAUHWZGPU-UHFFFAOYSA-N
XLogP1.59
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane?
The IUPAC name of 9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane (CID 58019084) is 9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane?
The canonical SMILES for 9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane is [C-]#[N+]C1(C)C2CSCC1CN(C)C2.
What is the InChIKey of 9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane?
The InChIKey is GUNWURAUHWZGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-10(11-2)8-4-12(3)5-9(10)7-13-6-8/h8-9H,4-7H2,1,3H3.
What are the key properties of 9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane?
9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane has a molecular weight of 196.32 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-isocyano-7,9-dimethyl-3-thia-7-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 58019084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).