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

C11H7BrClN3OS — CID 107548649

IUPAC2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2cc(Br)ccc2Cl)n1
InChIInChI=1S/C11H7BrClN3OS/c12-6-1-2-7(13)9(5-6)17-11-15-4-3-8(16-11)10(14)18/h1-5H,(H2,14,18)
InChIKeyMWAXAMUSONUOLV-UHFFFAOYSA-N
MW344.62 g/mol
LogP3.32
Rot. Bonds3

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

2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide (PubChem CID 107548649) has the molecular formula C11H7BrClN3OS and a molecular weight of 344.62 g/mol. Its IUPAC name is 2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide
PubChem CID107548649
Molecular FormulaC11H7BrClN3OS
Molecular Weight344.62 g/mol
Exact Mass342.92
IUPAC Name2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2cc(Br)ccc2Cl)n1
InChIInChI=1S/C11H7BrClN3OS/c12-6-1-2-7(13)9(5-6)17-11-15-4-3-8(16-11)10(14)18/h1-5H,(H2,14,18)
InChIKeyMWAXAMUSONUOLV-UHFFFAOYSA-N
XLogP3.32
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.62
LogP ≤ 53.32
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-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide
CID 114264252
2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide
CID 107548659
2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide
CID 107548379
2-(2-bromophenoxy)pyrimidine-4-carbothioamide
CID 107548482
2-(5-bromo-2-chlorophenoxy)-4-(trifluoromethyl)pyrimidine
CID 64584499
2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
CID 107548640
2-(5-bromo-2-chlorophenoxy)-6-methylpyrimidine-4-carboximidamide
CID 107551143
2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548433
2-(4-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548421
2-(5-bromo-2-chlorophenoxy)quinazoline
CID 114788780
2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide
CID 81302587
6-(5-bromo-2-methylphenoxy)pyridine-2-carbothioamide
CID 107283847

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide (CID 107548649) is 2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide is NC(=S)c1ccnc(Oc2cc(Br)ccc2Cl)n1.
What is the InChIKey of 2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide?
The InChIKey is MWAXAMUSONUOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3OS/c12-6-1-2-7(13)9(5-6)17-11-15-4-3-8(16-11)10(14)18/h1-5H,(H2,14,18).
What are the key properties of 2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide?
2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide has a molecular weight of 344.62 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).