O-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate

C15H15ClN2OS — CID 44560146

IUPACO-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate
SMILESCc1ccc(NC(=S)OCCc2ccccn2)cc1Cl
InChIInChI=1S/C15H15ClN2OS/c1-11-5-6-13(10-14(11)16)18-15(20)19-9-7-12-4-2-3-8-17-12/h2-6,8,10H,7,9H2,1H3,(H,18,20)
InChIKeyNXPZQKKUPJMXBV-UHFFFAOYSA-N
MW306.82 g/mol
LogP4.00
Rot. Bonds4

About O-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate

O-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate (PubChem CID 44560146) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is O-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate.

Molecular Properties

Compound NameO-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate
PubChem CID44560146
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC NameO-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate
SMILESCc1ccc(NC(=S)OCCc2ccccn2)cc1Cl
InChIInChI=1S/C15H15ClN2OS/c1-11-5-6-13(10-14(11)16)18-15(20)19-9-7-12-4-2-3-8-17-12/h2-6,8,10H,7,9H2,1H3,(H,18,20)
InChIKeyNXPZQKKUPJMXBV-UHFFFAOYSA-N
XLogP4.00
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 54.00
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-(3-chloro-4-methylphenyl)carbamothioate?
The IUPAC name of O-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate (CID 44560146) is O-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate.
What is the SMILES notation for O-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate?
The canonical SMILES for O-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate is Cc1ccc(NC(=S)OCCc2ccccn2)cc1Cl.
What is the InChIKey of O-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate?
The InChIKey is NXPZQKKUPJMXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-11-5-6-13(10-14(11)16)18-15(20)19-9-7-12-4-2-3-8-17-12/h2-6,8,10H,7,9H2,1H3,(H,18,20).
What are the key properties of O-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate?
O-(2-pyridin-2-ylethyl) N-(3-chloro-4-methylphenyl)carbamothioate has a molecular weight of 306.82 g/mol, XLogP of 4.00, 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-chloro-4-methylphenyl)carbamothioate is sourced from PubChem (CID 44560146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).