N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide

C8H6BrClFNS — CID 164861004

IUPACN-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide
SMILESCC(=S)Nc1ccc(Br)c(Cl)c1F
InChIInChI=1S/C8H6BrClFNS/c1-4(13)12-6-3-2-5(9)7(10)8(6)11/h2-3H,1H3,(H,12,13)
InChIKeyQGRKODLVWYDNSU-UHFFFAOYSA-N
MW282.57 g/mol
LogP4.00
Rot. Bonds1

About N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide

N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide (PubChem CID 164861004) has the molecular formula C8H6BrClFNS and a molecular weight of 282.57 g/mol. Its IUPAC name is N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide.

Molecular Properties

Compound NameN-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide
PubChem CID164861004
Molecular FormulaC8H6BrClFNS
Molecular Weight282.57 g/mol
Exact Mass280.91
IUPAC NameN-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide
SMILESCC(=S)Nc1ccc(Br)c(Cl)c1F
InChIInChI=1S/C8H6BrClFNS/c1-4(13)12-6-3-2-5(9)7(10)8(6)11/h2-3H,1H3,(H,12,13)
InChIKeyQGRKODLVWYDNSU-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide?
The IUPAC name of N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide (CID 164861004) is N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide.
What is the SMILES notation for N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide?
The canonical SMILES for N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide is CC(=S)Nc1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide?
The InChIKey is QGRKODLVWYDNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClFNS/c1-4(13)12-6-3-2-5(9)7(10)8(6)11/h2-3H,1H3,(H,12,13).
What are the key properties of N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide?
N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide has a molecular weight of 282.57 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide is sourced from PubChem (CID 164861004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).