trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid

C13H16N2O2S — CID 10539560

IUPACtrans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H]1NC(=S)Nc1ccccc1
InChIInChI=1S/C13H16N2O2S/c16-12(17)10-7-4-8-11(10)15-13(18)14-9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,16,17)(H2,14,15,18)/t10-,11-/m1/s1
InChIKeyVZLKZELIZUHRKZ-GHMZBOCLSA-N
MW264.35 g/mol
LogP2.23
Rot. Bonds3

About trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid (PubChem CID 10539560) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid
PubChem CID10539560
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Nametrans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H]1NC(=S)Nc1ccccc1
InChIInChI=1S/C13H16N2O2S/c16-12(17)10-7-4-8-11(10)15-13(18)14-9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,16,17)(H2,14,15,18)/t10-,11-/m1/s1
InChIKeyVZLKZELIZUHRKZ-GHMZBOCLSA-N
XLogP2.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.23
H-Bond Donors ≤ 53
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 trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid (CID 10539560) is trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H]1NC(=S)Nc1ccccc1.
What is the InChIKey of trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid?
The InChIKey is VZLKZELIZUHRKZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-12(17)10-7-4-8-11(10)15-13(18)14-9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,16,17)(H2,14,15,18)/t10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid has a molecular weight of 264.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 10539560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).