N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide

C7H4BrF6NS2 — CID 129131908

IUPACN-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide
SMILESFc1cc(NC=S)cc(S(F)(F)(F)(F)F)c1Br
InChIInChI=1S/C7H4BrF6NS2/c8-7-5(9)1-4(15-3-16)2-6(7)17(10,11,12,13)14/h1-3H,(H,15,16)
InChIKeySHCXOMBRCJDDBX-UHFFFAOYSA-N
MW360.14 g/mol
LogP5.61
Rot. Bonds3

About N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide

N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide (PubChem CID 129131908) has the molecular formula C7H4BrF6NS2 and a molecular weight of 360.14 g/mol. Its IUPAC name is N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide.

Molecular Properties

Compound NameN-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide
PubChem CID129131908
Molecular FormulaC7H4BrF6NS2
Molecular Weight360.14 g/mol
Exact Mass358.89
IUPAC NameN-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide
SMILESFc1cc(NC=S)cc(S(F)(F)(F)(F)F)c1Br
InChIInChI=1S/C7H4BrF6NS2/c8-7-5(9)1-4(15-3-16)2-6(7)17(10,11,12,13)14/h1-3H,(H,15,16)
InChIKeySHCXOMBRCJDDBX-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.14
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide?
The IUPAC name of N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide (CID 129131908) is N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide.
What is the SMILES notation for N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide?
The canonical SMILES for N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide is Fc1cc(NC=S)cc(S(F)(F)(F)(F)F)c1Br.
What is the InChIKey of N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide?
The InChIKey is SHCXOMBRCJDDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF6NS2/c8-7-5(9)1-4(15-3-16)2-6(7)17(10,11,12,13)14/h1-3H,(H,15,16).
What are the key properties of N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide?
N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide has a molecular weight of 360.14 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide is sourced from PubChem (CID 129131908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).