[3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate

C15H14ClFN2OS2 — CID 23458684

IUPAC[3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate
SMILESOC(CCSC(=S)Nc1ccc(Cl)cn1)c1ccc(F)cc1
InChIInChI=1S/C15H14ClFN2OS2/c16-11-3-6-14(18-9-11)19-15(21)22-8-7-13(20)10-1-4-12(17)5-2-10/h1-6,9,13,20H,7-8H2,(H,18,19,21)
InChIKeyBACXUQVOXFTJIX-UHFFFAOYSA-N
MW356.88 g/mol
LogP4.43
Rot. Bonds5

About [3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate

[3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate (PubChem CID 23458684) has the molecular formula C15H14ClFN2OS2 and a molecular weight of 356.88 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate
PubChem CID23458684
Molecular FormulaC15H14ClFN2OS2
Molecular Weight356.88 g/mol
Exact Mass356.02
IUPAC Name[3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate
SMILESOC(CCSC(=S)Nc1ccc(Cl)cn1)c1ccc(F)cc1
InChIInChI=1S/C15H14ClFN2OS2/c16-11-3-6-14(18-9-11)19-15(21)22-8-7-13(20)10-1-4-12(17)5-2-10/h1-6,9,13,20H,7-8H2,(H,18,19,21)
InChIKeyBACXUQVOXFTJIX-UHFFFAOYSA-N
XLogP4.43
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.43
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 [3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate?
The IUPAC name of [3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate (CID 23458684) is [3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate.
What is the SMILES notation for [3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate?
The canonical SMILES for [3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate is OC(CCSC(=S)Nc1ccc(Cl)cn1)c1ccc(F)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate?
The InChIKey is BACXUQVOXFTJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2OS2/c16-11-3-6-14(18-9-11)19-15(21)22-8-7-13(20)10-1-4-12(17)5-2-10/h1-6,9,13,20H,7-8H2,(H,18,19,21).
What are the key properties of [3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate?
[3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate has a molecular weight of 356.88 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-3-hydroxypropyl] N-(5-chloro-2-pyridinyl)carbamodithioate is sourced from PubChem (CID 23458684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).