N-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide

C13H11ClFNOS — CID 88739278

IUPACN-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide
SMILESO=C1CCCC=C1C(=S)Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H11ClFNOS/c14-8-5-6-11(10(15)7-8)16-13(18)9-3-1-2-4-12(9)17/h3,5-7H,1-2,4H2,(H,16,18)
InChIKeyZBADDDZVBGXMPQ-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.90
Rot. Bonds2

About N-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide

N-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide (PubChem CID 88739278) has the molecular formula C13H11ClFNOS and a molecular weight of 283.75 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide
PubChem CID88739278
Molecular FormulaC13H11ClFNOS
Molecular Weight283.75 g/mol
Exact Mass283.02
IUPAC NameN-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide
SMILESO=C1CCCC=C1C(=S)Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H11ClFNOS/c14-8-5-6-11(10(15)7-8)16-13(18)9-3-1-2-4-12(9)17/h3,5-7H,1-2,4H2,(H,16,18)
InChIKeyZBADDDZVBGXMPQ-UHFFFAOYSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.90
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-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide (CID 88739278) is N-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide is O=C1CCCC=C1C(=S)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide?
The InChIKey is ZBADDDZVBGXMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNOS/c14-8-5-6-11(10(15)7-8)16-13(18)9-3-1-2-4-12(9)17/h3,5-7H,1-2,4H2,(H,16,18).
What are the key properties of N-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide?
N-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide has a molecular weight of 283.75 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-6-oxocyclohexene-1-carbothioamide is sourced from PubChem (CID 88739278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).