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

C11H7BrClN3OS — CID 112755573

IUPAC4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide
SMILESNC(=S)c1cncnc1Oc1ccc(Br)cc1Cl
InChIInChI=1S/C11H7BrClN3OS/c12-6-1-2-9(8(13)3-6)17-11-7(10(14)18)4-15-5-16-11/h1-5H,(H2,14,18)
InChIKeyZNBORYQOZAWFBR-UHFFFAOYSA-N
MW344.62 g/mol
LogP3.32
Rot. Bonds3

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

4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide (PubChem CID 112755573) has the molecular formula C11H7BrClN3OS and a molecular weight of 344.62 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide
PubChem CID112755573
Molecular FormulaC11H7BrClN3OS
Molecular Weight344.62 g/mol
Exact Mass342.92
IUPAC Name4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide
SMILESNC(=S)c1cncnc1Oc1ccc(Br)cc1Cl
InChIInChI=1S/C11H7BrClN3OS/c12-6-1-2-9(8(13)3-6)17-11-7(10(14)18)4-15-5-16-11/h1-5H,(H2,14,18)
InChIKeyZNBORYQOZAWFBR-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

4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide
CID 112755595
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide
CID 28893016
4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide
CID 107658112
4-(4-bromo-2-chlorophenoxy)-6-chloro-5-ethylpyrimidine
CID 63735722
2-(4-bromo-2-chlorophenoxy)pyrimidin-5-amine
CID 61145640
5-amino-6-(4-bromo-2-chlorophenoxy)pyridine-3-carboxylic acid
CID 81440012
3-(4-bromo-2-chlorophenoxy)pyridazine-4-carboximidamide
CID 80514235
2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
CID 107278376
5-bromo-3-chloro-2-(2-chloro-4-methylphenoxy)pyridine
CID 103583695
4-(2,4-dibromophenoxy)-5-iodopyrimidine
CID 66319605
2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide
CID 81302587

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide (CID 112755573) is 4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide is NC(=S)c1cncnc1Oc1ccc(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide?
The InChIKey is ZNBORYQOZAWFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3OS/c12-6-1-2-9(8(13)3-6)17-11-7(10(14)18)4-15-5-16-11/h1-5H,(H2,14,18).
What are the key properties of 4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide?
4-(4-bromo-2-chlorophenoxy)pyrimidine-5-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 4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide is sourced from PubChem (CID 112755573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).