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

C15H13N3OS — CID 44560127

IUPACO-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate
SMILESN#Cc1ccc(NC(=S)OCCc2ccccn2)cc1
InChIInChI=1S/C15H13N3OS/c16-11-12-4-6-14(7-5-12)18-15(20)19-10-8-13-3-1-2-9-17-13/h1-7,9H,8,10H2,(H,18,20)
InChIKeyZLKMUJRRHISONJ-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.91
Rot. Bonds4

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

O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate (PubChem CID 44560127) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate.

Molecular Properties

Compound NameO-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate
PubChem CID44560127
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC NameO-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate
SMILESN#Cc1ccc(NC(=S)OCCc2ccccn2)cc1
InChIInChI=1S/C15H13N3OS/c16-11-12-4-6-14(7-5-12)18-15(20)19-10-8-13-3-1-2-9-17-13/h1-7,9H,8,10H2,(H,18,20)
InChIKeyZLKMUJRRHISONJ-UHFFFAOYSA-N
XLogP2.91
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate
CID 44560122
O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate
CID 44560119
2-pyridin-2-ylethoxymethanedithioate
CID 175683293
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
CID 5278686
3-(4-cyanophenyl)-1-ethyl-1-(2-pyridin-2-ylethyl)urea
CID 23994401
N-(4-cyanophenyl)-3-(pyridin-2-ylmethylamino)propanamide
CID 109023461
2-pyridin-2-ylethyl cyanate
CID 21195134
4-fluoro-3-(2-pyridin-2-ylethoxymethyl)benzonitrile
CID 43128871
N-(4-cyanophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 684468
1-(4-cyanophenyl)-3-pyridin-2-ylurea
CID 108894633
N-[4-(aminomethyl)phenyl]-2-(2-pyridin-2-ylethoxy)acetamide
CID 29006248
1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 8627793

Frequently Asked Questions

What is the IUPAC name of O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate?
The IUPAC name of O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate (CID 44560127) is O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate.
What is the SMILES notation for O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate?
The canonical SMILES for O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate is N#Cc1ccc(NC(=S)OCCc2ccccn2)cc1.
What is the InChIKey of O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate?
The InChIKey is ZLKMUJRRHISONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c16-11-12-4-6-14(7-5-12)18-15(20)19-10-8-13-3-1-2-9-17-13/h1-7,9H,8,10H2,(H,18,20).
What are the key properties of O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate?
O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate has a molecular weight of 283.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate is sourced from PubChem (CID 44560127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).