(1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C7H10N2O2S — CID 129052499

IUPAC(1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESNC(=S)C1[C@H]2CN(C(=O)O)C[C@@H]12
InChIInChI=1S/C7H10N2O2S/c8-6(12)5-3-1-9(7(10)11)2-4(3)5/h3-5H,1-2H2,(H2,8,12)(H,10,11)/t3-,4+,5?
InChIKeyYMTXQCXMUPPKMW-NGQZWQHPSA-N
MW186.24 g/mol
LogP0.13
Rot. Bonds1

About (1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 129052499) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is (1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID129052499
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name(1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESNC(=S)C1[C@H]2CN(C(=O)O)C[C@@H]12
InChIInChI=1S/C7H10N2O2S/c8-6(12)5-3-1-9(7(10)11)2-4(3)5/h3-5H,1-2H2,(H2,8,12)(H,10,11)/t3-,4+,5?
InChIKeyYMTXQCXMUPPKMW-NGQZWQHPSA-N
XLogP0.13
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 129052499) is (1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is NC(=S)C1[C@H]2CN(C(=O)O)C[C@@H]12.
What is the InChIKey of (1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is YMTXQCXMUPPKMW-NGQZWQHPSA-N. The full InChI is InChI=1S/C7H10N2O2S/c8-6(12)5-3-1-9(7(10)11)2-4(3)5/h3-5H,1-2H2,(H2,8,12)(H,10,11)/t3-,4+,5?.
What are the key properties of (1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 186.24 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-carbamothioyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 129052499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).