1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde

C8H13NS — CID 86088285

IUPAC1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde
SMILESCC12CN(C=S)CC1(C)C2
InChIInChI=1S/C8H13NS/c1-7-3-8(7,2)5-9(4-7)6-10/h6H,3-5H2,1-2H3
InChIKeyWFOAVLBGUXNUMO-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.68
Rot. Bonds1

About 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde

1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde (PubChem CID 86088285) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde.

Molecular Properties

Compound Name1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde
PubChem CID86088285
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde
SMILESCC12CN(C=S)CC1(C)C2
InChIInChI=1S/C8H13NS/c1-7-3-8(7,2)5-9(4-7)6-10/h6H,3-5H2,1-2H3
InChIKeyWFOAVLBGUXNUMO-UHFFFAOYSA-N
XLogP1.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde?
The IUPAC name of 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde (CID 86088285) is 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde.
What is the SMILES notation for 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde?
The canonical SMILES for 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde is CC12CN(C=S)CC1(C)C2.
What is the InChIKey of 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde?
The InChIKey is WFOAVLBGUXNUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-7-3-8(7,2)5-9(4-7)6-10/h6H,3-5H2,1-2H3.
What are the key properties of 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde?
1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde has a molecular weight of 155.27 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbothialdehyde is sourced from PubChem (CID 86088285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).