[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea

C14H8BrF5N2OS — CID 169359753

IUPAC[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(Br)c1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C14H8BrF5N2OS/c15-7-2-1-3-10(22-13(21)24)11(7)23-12-8(16)4-6(5-9(12)17)14(18,19)20/h1-5H,(H3,21,22,24)
InChIKeyCYUOVMAYSZUIPJ-UHFFFAOYSA-N
MW427.19 g/mol
LogP5.19
Rot. Bonds3

About [3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea

[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea (PubChem CID 169359753) has the molecular formula C14H8BrF5N2OS and a molecular weight of 427.19 g/mol. Its IUPAC name is [3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea
PubChem CID169359753
Molecular FormulaC14H8BrF5N2OS
Molecular Weight427.19 g/mol
Exact Mass425.95
IUPAC Name[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(Br)c1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C14H8BrF5N2OS/c15-7-2-1-3-10(22-13(21)24)11(7)23-12-8(16)4-6(5-9(12)17)14(18,19)20/h1-5H,(H3,21,22,24)
InChIKeyCYUOVMAYSZUIPJ-UHFFFAOYSA-N
XLogP5.19
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.19
LogP ≤ 55.19
H-Bond Donors ≤ 52
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 [3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea?
The IUPAC name of [3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea (CID 169359753) is [3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea.
What is the SMILES notation for [3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea?
The canonical SMILES for [3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea is NC(=S)Nc1cccc(Br)c1Oc1c(F)cc(C(F)(F)F)cc1F.
What is the InChIKey of [3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea?
The InChIKey is CYUOVMAYSZUIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF5N2OS/c15-7-2-1-3-10(22-13(21)24)11(7)23-12-8(16)4-6(5-9(12)17)14(18,19)20/h1-5H,(H3,21,22,24).
What are the key properties of [3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea?
[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea has a molecular weight of 427.19 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea is sourced from PubChem (CID 169359753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).