N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide

C12H8ClFN2S — CID 14510232

IUPACN-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide
SMILESFc1ccc(NC(=S)c2ccccn2)cc1Cl
InChIInChI=1S/C12H8ClFN2S/c13-9-7-8(4-5-10(9)14)16-12(17)11-3-1-2-6-15-11/h1-7H,(H,16,17)
InChIKeyJEMCJVGNFKQZGK-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.66
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide

N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide (PubChem CID 14510232) has the molecular formula C12H8ClFN2S and a molecular weight of 266.73 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide
PubChem CID14510232
Molecular FormulaC12H8ClFN2S
Molecular Weight266.73 g/mol
Exact Mass266.01
IUPAC NameN-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide
SMILESFc1ccc(NC(=S)c2ccccn2)cc1Cl
InChIInChI=1S/C12H8ClFN2S/c13-9-7-8(4-5-10(9)14)16-12(17)11-3-1-2-6-15-11/h1-7H,(H,16,17)
InChIKeyJEMCJVGNFKQZGK-UHFFFAOYSA-N
XLogP3.66
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide (CID 14510232) is N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide is Fc1ccc(NC(=S)c2ccccn2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide?
The InChIKey is JEMCJVGNFKQZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2S/c13-9-7-8(4-5-10(9)14)16-12(17)11-3-1-2-6-15-11/h1-7H,(H,16,17).
What are the key properties of N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide?
N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide has a molecular weight of 266.73 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide is sourced from PubChem (CID 14510232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).