2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide

C14H15N3OS — CID 107548423

IUPAC2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
SMILESCC(C)c1cccc(Oc2nccc(C(N)=S)n2)c1
InChIInChI=1S/C14H15N3OS/c1-9(2)10-4-3-5-11(8-10)18-14-16-7-6-12(17-14)13(15)19/h3-9H,1-2H3,(H2,15,19)
InChIKeyNLKGDZYNVVEFEH-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.03
Rot. Bonds4

About 2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide

2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide (PubChem CID 107548423) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
PubChem CID107548423
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
SMILESCC(C)c1cccc(Oc2nccc(C(N)=S)n2)c1
InChIInChI=1S/C14H15N3OS/c1-9(2)10-4-3-5-11(8-10)18-14-16-7-6-12(17-14)13(15)19/h3-9H,1-2H3,(H2,15,19)
InChIKeyNLKGDZYNVVEFEH-UHFFFAOYSA-N
XLogP3.03
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.03
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

N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide
CID 136907170
2-(4-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548421
2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide
CID 107548622
2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
CID 107548615
2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548433
3-(3-propan-2-ylphenoxy)pyridazine-4-carbothioamide
CID 80512845
4-(3-propan-2-ylphenoxy)pyridine-2-carboximidamide
CID 62926157
2-(4-propylphenoxy)pyrimidine-4-carbothioamide
CID 107548625
4-(3-methoxyphenoxy)pyridine-2-carbothioamide
CID 62925939
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide
CID 107548379
2-(2-bromophenoxy)pyrimidine-4-carbothioamide
CID 107548482

Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide (CID 107548423) is 2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide is CC(C)c1cccc(Oc2nccc(C(N)=S)n2)c1.
What is the InChIKey of 2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide?
The InChIKey is NLKGDZYNVVEFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-9(2)10-4-3-5-11(8-10)18-14-16-7-6-12(17-14)13(15)19/h3-9H,1-2H3,(H2,15,19).
What are the key properties of 2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide?
2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide has a molecular weight of 273.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).