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

C14H13ClN2OS — CID 44560122

IUPACO-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate
SMILESS=C(Nc1cccc(Cl)c1)OCCc1ccccn1
InChIInChI=1S/C14H13ClN2OS/c15-11-4-3-6-13(10-11)17-14(19)18-9-7-12-5-1-2-8-16-12/h1-6,8,10H,7,9H2,(H,17,19)
InChIKeySUMJVEMFABOPCC-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.69
Rot. Bonds4

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

O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate (PubChem CID 44560122) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate.

Molecular Properties

Compound NameO-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate
PubChem CID44560122
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC NameO-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate
SMILESS=C(Nc1cccc(Cl)c1)OCCc1ccccn1
InChIInChI=1S/C14H13ClN2OS/c15-11-4-3-6-13(10-11)17-14(19)18-9-7-12-5-1-2-8-16-12/h1-6,8,10H,7,9H2,(H,17,19)
InChIKeySUMJVEMFABOPCC-UHFFFAOYSA-N
XLogP3.69
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate
CID 44560127
O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate
CID 44560119
3-chloro-N-(2-pyridin-2-ylethyl)aniline
CID 5001899
2-pyridin-2-ylethoxymethanedithioate
CID 175683293
N-(3-chlorophenyl)-5-(pyridin-2-ylmethylamino)pyridine-2-carboxamide
CID 109191093
1-(3-chlorophenyl)-2-(2-pyridin-2-ylethoxy)ethanone
CID 62030040
2-pyridin-2-ylethyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
CID 3350634
3-(3-chlorophenyl)-1-(2-phenylethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084605
1-(3-chlorophenyl)-3-pyridin-2-ylpropan-1-amine
CID 105106557
[2-(3-chloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088651
(3-chlorophenyl)thiourea
CID 2734794
3-(3-chlorophenyl)-1-(3-propan-2-yloxypropyl)-1-(pyridin-2-ylmethyl)urea
CID 667086

Frequently Asked Questions

What is the IUPAC name of O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate?
The IUPAC name of O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate (CID 44560122) is O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate.
What is the SMILES notation for O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate?
The canonical SMILES for O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate is S=C(Nc1cccc(Cl)c1)OCCc1ccccn1.
What is the InChIKey of O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate?
The InChIKey is SUMJVEMFABOPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c15-11-4-3-6-13(10-11)17-14(19)18-9-7-12-5-1-2-8-16-12/h1-6,8,10H,7,9H2,(H,17,19).
What are the key properties of O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate?
O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate has a molecular weight of 292.79 g/mol, XLogP of 3.69, 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-chlorophenyl)carbamothioate is sourced from PubChem (CID 44560122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).