2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide

C11H7Br2N3OS — CID 107548659

IUPAC2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2ccc(Br)cc2Br)n1
InChIInChI=1S/C11H7Br2N3OS/c12-6-1-2-9(7(13)5-6)17-11-15-4-3-8(16-11)10(14)18/h1-5H,(H2,14,18)
InChIKeyQDDSUGIECYFIJJ-UHFFFAOYSA-N
MW389.07 g/mol
LogP3.43
Rot. Bonds3

About 2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide

2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide (PubChem CID 107548659) has the molecular formula C11H7Br2N3OS and a molecular weight of 389.07 g/mol. Its IUPAC name is 2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide
PubChem CID107548659
Molecular FormulaC11H7Br2N3OS
Molecular Weight389.07 g/mol
Exact Mass386.87
IUPAC Name2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2ccc(Br)cc2Br)n1
InChIInChI=1S/C11H7Br2N3OS/c12-6-1-2-9(7(13)5-6)17-11-15-4-3-8(16-11)10(14)18/h1-5H,(H2,14,18)
InChIKeyQDDSUGIECYFIJJ-UHFFFAOYSA-N
XLogP3.43
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.07
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide
CID 107548649
2-(2-bromophenoxy)pyrimidine-4-carbothioamide
CID 107548482
2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide
CID 107548379
2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide
CID 114264252
2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
CID 107548640
2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548433
2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
CID 107548615
4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide
CID 62924720
5-bromo-2-(2,4-dibromophenoxy)-4-methoxypyrimidine
CID 106999331
2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide
CID 107548622
6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide
CID 104707183
2-(4-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548421

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide (CID 107548659) is 2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide is NC(=S)c1ccnc(Oc2ccc(Br)cc2Br)n1.
What is the InChIKey of 2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide?
The InChIKey is QDDSUGIECYFIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2N3OS/c12-6-1-2-9(7(13)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-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide?
2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide has a molecular weight of 389.07 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).