[2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate

C14H12ClFN2OS2 — CID 23458661

IUPAC[2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate
SMILESOC(CSC(=S)Nc1ccc(Cl)cn1)c1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2OS2/c15-10-3-6-13(17-7-10)18-14(20)21-8-12(19)9-1-4-11(16)5-2-9/h1-7,12,19H,8H2,(H,17,18,20)
InChIKeyAIEDKGBVXHBBRS-UHFFFAOYSA-N
MW342.85 g/mol
LogP4.04
Rot. Bonds4

About [2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate

[2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate (PubChem CID 23458661) has the molecular formula C14H12ClFN2OS2 and a molecular weight of 342.85 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate
PubChem CID23458661
Molecular FormulaC14H12ClFN2OS2
Molecular Weight342.85 g/mol
Exact Mass342.01
IUPAC Name[2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate
SMILESOC(CSC(=S)Nc1ccc(Cl)cn1)c1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2OS2/c15-10-3-6-13(17-7-10)18-14(20)21-8-12(19)9-1-4-11(16)5-2-9/h1-7,12,19H,8H2,(H,17,18,20)
InChIKeyAIEDKGBVXHBBRS-UHFFFAOYSA-N
XLogP4.04
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate?
The IUPAC name of [2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate (CID 23458661) is [2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate?
The canonical SMILES for [2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate is OC(CSC(=S)Nc1ccc(Cl)cn1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate?
The InChIKey is AIEDKGBVXHBBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS2/c15-10-3-6-13(17-7-10)18-14(20)21-8-12(19)9-1-4-11(16)5-2-9/h1-7,12,19H,8H2,(H,17,18,20).
What are the key properties of [2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate?
[2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate has a molecular weight of 342.85 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-hydroxyethyl] N-(5-chloro-2-pyridinyl)carbamodithioate is sourced from PubChem (CID 23458661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).