O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate

C14H14N2OS — CID 44560118

IUPACO-(2-pyridin-2-ylethyl) N-phenylcarbamothioate
SMILESS=C(Nc1ccccc1)OCCc1ccccn1
InChIInChI=1S/C14H14N2OS/c18-14(16-13-7-2-1-3-8-13)17-11-9-12-6-4-5-10-15-12/h1-8,10H,9,11H2,(H,16,18)
InChIKeyMQPKFROUOSLQPL-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.04
Rot. Bonds4

About O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate

O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate (PubChem CID 44560118) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate.

Molecular Properties

Compound NameO-(2-pyridin-2-ylethyl) N-phenylcarbamothioate
PubChem CID44560118
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC NameO-(2-pyridin-2-ylethyl) N-phenylcarbamothioate
SMILESS=C(Nc1ccccc1)OCCc1ccccn1
InChIInChI=1S/C14H14N2OS/c18-14(16-13-7-2-1-3-8-13)17-11-9-12-6-4-5-10-15-12/h1-8,10H,9,11H2,(H,16,18)
InChIKeyMQPKFROUOSLQPL-UHFFFAOYSA-N
XLogP3.04
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.04
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 O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate?
The IUPAC name of O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate (CID 44560118) is O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate.
What is the SMILES notation for O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate?
The canonical SMILES for O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate is S=C(Nc1ccccc1)OCCc1ccccn1.
What is the InChIKey of O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate?
The InChIKey is MQPKFROUOSLQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c18-14(16-13-7-2-1-3-8-13)17-11-9-12-6-4-5-10-15-12/h1-8,10H,9,11H2,(H,16,18).
What are the key properties of O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate?
O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate has a molecular weight of 258.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate is sourced from PubChem (CID 44560118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).