4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide

C11H7BrFN3OS — CID 112755595

IUPAC4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide
SMILESNC(=S)c1cncnc1Oc1cc(F)ccc1Br
InChIInChI=1S/C11H7BrFN3OS/c12-8-2-1-6(13)3-9(8)17-11-7(10(14)18)4-15-5-16-11/h1-5H,(H2,14,18)
InChIKeyXZGCRPNNZRKNHA-UHFFFAOYSA-N
MW328.17 g/mol
LogP2.80
Rot. Bonds3

About 4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide

4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide (PubChem CID 112755595) has the molecular formula C11H7BrFN3OS and a molecular weight of 328.17 g/mol. Its IUPAC name is 4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide
PubChem CID112755595
Molecular FormulaC11H7BrFN3OS
Molecular Weight328.17 g/mol
Exact Mass326.95
IUPAC Name4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide
SMILESNC(=S)c1cncnc1Oc1cc(F)ccc1Br
InChIInChI=1S/C11H7BrFN3OS/c12-8-2-1-6(13)3-9(8)17-11-7(10(14)18)4-15-5-16-11/h1-5H,(H2,14,18)
InChIKeyXZGCRPNNZRKNHA-UHFFFAOYSA-N
XLogP2.80
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide
CID 112755573
5-bromo-6-(2-bromo-5-fluorophenoxy)pyrimidin-4-amine
CID 114073540
[2-(2-bromo-5-fluorophenoxy)-5-fluoro-3-pyridinyl]methanol
CID 114034713
4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid
CID 114103618
2-(2-bromo-5-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629517
5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 102981778
3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide
CID 114264253
5-chloro-2-(2-chloro-5-fluorophenoxy)pyridine-3-carboxamide
CID 141112105
3-amino-2-(2-bromo-5-fluorophenoxy)benzamide
CID 112579924
5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide
CID 113321022
4-(2-bromo-5-fluorophenoxy)-2-chloro-5-methylpyridine
CID 83267100
2-(2-bromo-5-fluorophenoxy)acetamide
CID 81494596

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide?
The IUPAC name of 4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide (CID 112755595) is 4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide?
The canonical SMILES for 4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide is NC(=S)c1cncnc1Oc1cc(F)ccc1Br.
What is the InChIKey of 4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide?
The InChIKey is XZGCRPNNZRKNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFN3OS/c12-8-2-1-6(13)3-9(8)17-11-7(10(14)18)4-15-5-16-11/h1-5H,(H2,14,18).
What are the key properties of 4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide?
4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide has a molecular weight of 328.17 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide is sourced from PubChem (CID 112755595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).