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

C11H7ClFN3OS — CID 114264252

IUPAC2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2cc(F)ccc2Cl)n1
InChIInChI=1S/C11H7ClFN3OS/c12-7-2-1-6(13)5-9(7)17-11-15-4-3-8(16-11)10(14)18/h1-5H,(H2,14,18)
InChIKeyHDAAXBMKXWWZOU-UHFFFAOYSA-N
MW283.72 g/mol
LogP2.70
Rot. Bonds3

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

2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide (PubChem CID 114264252) has the molecular formula C11H7ClFN3OS and a molecular weight of 283.72 g/mol. Its IUPAC name is 2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide
PubChem CID114264252
Molecular FormulaC11H7ClFN3OS
Molecular Weight283.72 g/mol
Exact Mass283.00
IUPAC Name2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2cc(F)ccc2Cl)n1
InChIInChI=1S/C11H7ClFN3OS/c12-7-2-1-6(13)5-9(7)17-11-15-4-3-8(16-11)10(14)18/h1-5H,(H2,14,18)
InChIKeyHDAAXBMKXWWZOU-UHFFFAOYSA-N
XLogP2.70
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 52.70
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

2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide
CID 107548649
2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide
CID 107548379
3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide
CID 114264253
2-(2-bromophenoxy)pyrimidine-4-carbothioamide
CID 107548482
2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide
CID 107548659
2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
CID 107548640
2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide
CID 107548744
2-(5-fluoro-2-methylphenoxy)pyrimidine-4-carboxylic acid
CID 107555050
2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548433
2-(4-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548421
4-(2,5-difluorophenoxy)pyridine-2-carbothioamide
CID 55167363
[3-chloro-2-(2-chloro-5-fluorophenoxy)-4-pyridinyl]methanamine
CID 114264198

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide (CID 114264252) is 2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide is NC(=S)c1ccnc(Oc2cc(F)ccc2Cl)n1.
What is the InChIKey of 2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide?
The InChIKey is HDAAXBMKXWWZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3OS/c12-7-2-1-6(13)5-9(7)17-11-15-4-3-8(16-11)10(14)18/h1-5H,(H2,14,18).
What are the key properties of 2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide?
2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide has a molecular weight of 283.72 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide is sourced from PubChem (CID 114264252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).