2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide

C15H17N3OS — CID 107548433

IUPAC2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
SMILESCc1ccc(C(C)C)c(Oc2nccc(C(N)=S)n2)c1
InChIInChI=1S/C15H17N3OS/c1-9(2)11-5-4-10(3)8-13(11)19-15-17-7-6-12(18-15)14(16)20/h4-9H,1-3H3,(H2,16,20)
InChIKeyILIFXOACCCDWFQ-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.33
Rot. Bonds4

About 2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide

2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide (PubChem CID 107548433) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
PubChem CID107548433
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
SMILESCc1ccc(C(C)C)c(Oc2nccc(C(N)=S)n2)c1
InChIInChI=1S/C15H17N3OS/c1-9(2)11-5-4-10(3)8-13(11)19-15-17-7-6-12(18-15)14(16)20/h4-9H,1-3H3,(H2,16,20)
InChIKeyILIFXOACCCDWFQ-UHFFFAOYSA-N
XLogP3.33
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.33
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-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide
CID 63882322
2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide
CID 107548379
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carbothioamide
CID 82516151
2-(4-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548421
2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548423
2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide
CID 107548659
2-(2-bromophenoxy)pyrimidine-4-carbothioamide
CID 107548482
2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide
CID 107548649
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658038
2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide
CID 107548622
2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide
CID 114264252
[4-(5-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]hydrazine
CID 80915964

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide (CID 107548433) is 2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide is Cc1ccc(C(C)C)c(Oc2nccc(C(N)=S)n2)c1.
What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide?
The InChIKey is ILIFXOACCCDWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-9(2)11-5-4-10(3)8-13(11)19-15-17-7-6-12(18-15)14(16)20/h4-9H,1-3H3,(H2,16,20).
What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide?
2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide has a molecular weight of 287.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).