O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate

C15H16N2OS — CID 44560119

IUPACO-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate
SMILESCc1ccccc1NC(=S)OCCc1ccccn1
InChIInChI=1S/C15H16N2OS/c1-12-6-2-3-8-14(12)17-15(19)18-11-9-13-7-4-5-10-16-13/h2-8,10H,9,11H2,1H3,(H,17,19)
InChIKeyYSYNKXMNTOZQJH-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.35
Rot. Bonds4

About O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate

O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate (PubChem CID 44560119) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate.

Molecular Properties

Compound NameO-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate
PubChem CID44560119
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC NameO-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate
SMILESCc1ccccc1NC(=S)OCCc1ccccn1
InChIInChI=1S/C15H16N2OS/c1-12-6-2-3-8-14(12)17-15(19)18-11-9-13-7-4-5-10-16-13/h2-8,10H,9,11H2,1H3,(H,17,19)
InChIKeyYSYNKXMNTOZQJH-UHFFFAOYSA-N
XLogP3.35
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-cyanophenyl)carbamothioate
CID 44560127
2-pyridin-2-ylethoxymethanedithioate
CID 175683293
2-methyl-N-(3-pyridin-2-ylpropyl)aniline
CID 83456107
2-methyl-6-(2-pyridin-2-ylethoxy)aniline
CID 60892801
N'-(2-methylphenyl)-N-(pyridin-2-ylmethyl)propanediamide
CID 108947490
3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea
CID 17371348
N,N'-bis(2-methylphenyl)-2-[(pyridin-2-ylmethylamino)methylidene]propanediamide
CID 21236262
N-(2-aminophenyl)-2-(2-pyridin-2-ylethoxy)acetamide
CID 29006236
2-pyridin-2-ylethyl 2-sulfanylacetate
CID 71772265
6-(2-pyridin-2-ylethoxy)pyridine-3-carbothioamide
CID 43128879
[2-(pyridin-2-ylmethoxy)phenyl]thiourea
CID 169357255

Frequently Asked Questions

What is the IUPAC name of O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate?
The IUPAC name of O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate (CID 44560119) is O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate.
What is the SMILES notation for O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate?
The canonical SMILES for O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate is Cc1ccccc1NC(=S)OCCc1ccccn1.
What is the InChIKey of O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate?
The InChIKey is YSYNKXMNTOZQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-12-6-2-3-8-14(12)17-15(19)18-11-9-13-7-4-5-10-16-13/h2-8,10H,9,11H2,1H3,(H,17,19).
What are the key properties of O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate?
O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate has a molecular weight of 272.37 g/mol, XLogP of 3.35, 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-(2-methylphenyl)carbamothioate is sourced from PubChem (CID 44560119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).