O-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate

C14H13BrN2OS — CID 44560130

IUPACO-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate
SMILESS=C(Nc1ccc(Br)cc1)OCCc1ccccn1
InChIInChI=1S/C14H13BrN2OS/c15-11-4-6-13(7-5-11)17-14(19)18-10-8-12-3-1-2-9-16-12/h1-7,9H,8,10H2,(H,17,19)
InChIKeyQNQUJESHCWPGCQ-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.80
Rot. Bonds4

About O-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate

O-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate (PubChem CID 44560130) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is O-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate.

Molecular Properties

Compound NameO-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate
PubChem CID44560130
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC NameO-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate
SMILESS=C(Nc1ccc(Br)cc1)OCCc1ccccn1
InChIInChI=1S/C14H13BrN2OS/c15-11-4-6-13(7-5-11)17-14(19)18-10-8-12-3-1-2-9-16-12/h1-7,9H,8,10H2,(H,17,19)
InChIKeyQNQUJESHCWPGCQ-UHFFFAOYSA-N
XLogP3.80
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.80
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-(4-bromophenyl)carbamothioate?
The IUPAC name of O-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate (CID 44560130) is O-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate.
What is the SMILES notation for O-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate?
The canonical SMILES for O-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate is S=C(Nc1ccc(Br)cc1)OCCc1ccccn1.
What is the InChIKey of O-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate?
The InChIKey is QNQUJESHCWPGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c15-11-4-6-13(7-5-11)17-14(19)18-10-8-12-3-1-2-9-16-12/h1-7,9H,8,10H2,(H,17,19).
What are the key properties of O-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate?
O-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate has a molecular weight of 337.24 g/mol, XLogP of 3.80, 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-(4-bromophenyl)carbamothioate is sourced from PubChem (CID 44560130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).