N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide

C13H16N2O2S — CID 89026061

IUPACN-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide
SMILESCO[C@@H]1CCN(C(=S)NC(=O)c2ccccc2)C1
InChIInChI=1S/C13H16N2O2S/c1-17-11-7-8-15(9-11)13(18)14-12(16)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,16,18)/t11-/m1/s1
InChIKeyTXVKAHRYMDOMJR-LLVKDONJSA-N
MW264.35 g/mol
LogP1.42
Rot. Bonds2

About N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide

N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide (PubChem CID 89026061) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide.

Molecular Properties

Compound NameN-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide
PubChem CID89026061
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide
SMILESCO[C@@H]1CCN(C(=S)NC(=O)c2ccccc2)C1
InChIInChI=1S/C13H16N2O2S/c1-17-11-7-8-15(9-11)13(18)14-12(16)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,16,18)/t11-/m1/s1
InChIKeyTXVKAHRYMDOMJR-LLVKDONJSA-N
XLogP1.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide?
The IUPAC name of N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide (CID 89026061) is N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide.
What is the SMILES notation for N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide?
The canonical SMILES for N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide is CO[C@@H]1CCN(C(=S)NC(=O)c2ccccc2)C1.
What is the InChIKey of N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide?
The InChIKey is TXVKAHRYMDOMJR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-17-11-7-8-15(9-11)13(18)14-12(16)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,16,18)/t11-/m1/s1.
What are the key properties of N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide?
N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide has a molecular weight of 264.35 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide is sourced from PubChem (CID 89026061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).