O-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate

C15H16N2OS — CID 44560121

IUPACO-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate
SMILESCc1cccc(NC(=S)OCCc2ccccn2)c1
InChIInChI=1S/C15H16N2OS/c1-12-5-4-7-14(11-12)17-15(19)18-10-8-13-6-2-3-9-16-13/h2-7,9,11H,8,10H2,1H3,(H,17,19)
InChIKeyCOKCMMPPZUFMAY-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.35
Rot. Bonds4

About O-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate

O-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate (PubChem CID 44560121) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is O-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate.

Molecular Properties

Compound NameO-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate
PubChem CID44560121
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC NameO-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate
SMILESCc1cccc(NC(=S)OCCc2ccccn2)c1
InChIInChI=1S/C15H16N2OS/c1-12-5-4-7-14(11-12)17-15(19)18-10-8-13-6-2-3-9-16-13/h2-7,9,11H,8,10H2,1H3,(H,17,19)
InChIKeyCOKCMMPPZUFMAY-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

1-(3-Methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 2731065
N'-(3,5-dimethylphenyl)-N-(3-methoxypropyl)-N-(1-pyridin-4-ylethyl)thiourea
CID 3677628
O-(2-pyridin-2-ylethyl) N-(4-chlorophenyl)carbamothioate
CID 25113685
O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate
CID 44560127
O-(2-pyridin-2-ylethyl) N-(4-bromophenyl)carbamothioate
CID 44560130
O-(2-pyridin-2-ylethyl) N-(4-iodophenyl)carbamothioate
CID 44560131
O-(2-pyridin-2-ylethyl) N-(4-nitrophenyl)carbamothioate
CID 44560132
O-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate
CID 44560146
2-pyridinecarbaldehyde O-(2-phenylethyl)oxime
CID 248882
ST039869
CID 730057
2-(Pyridin-2-yl)ethyl phenylcarbamate
CID 239193
O-(2-pyridin-2-ylethyl) N-phenylcarbamothioate
CID 44560118

Frequently Asked Questions

What is the IUPAC name of O-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate?
The IUPAC name of O-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate (CID 44560121) is O-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate.
What is the SMILES notation for O-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate?
The canonical SMILES for O-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate is Cc1cccc(NC(=S)OCCc2ccccn2)c1.
What is the InChIKey of O-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate?
The InChIKey is COKCMMPPZUFMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-12-5-4-7-14(11-12)17-15(19)18-10-8-13-6-2-3-9-16-13/h2-7,9,11H,8,10H2,1H3,(H,17,19).
What are the key properties of O-(2-pyridin-2-ylethyl) N-(3-methylphenyl)carbamothioate?
O-(2-pyridin-2-ylethyl) N-(3-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-(3-methylphenyl)carbamothioate is sourced from PubChem (CID 44560121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).