2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide

C13H13N3O2S — CID 107548622

IUPAC2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide
SMILESCCOc1cccc(Oc2nccc(C(N)=S)n2)c1
InChIInChI=1S/C13H13N3O2S/c1-2-17-9-4-3-5-10(8-9)18-13-15-7-6-11(16-13)12(14)19/h3-8H,2H2,1H3,(H2,14,19)
InChIKeyQQRIPPWPKCWIAB-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.30
Rot. Bonds5

About 2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide

2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide (PubChem CID 107548622) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide
PubChem CID107548622
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide
SMILESCCOc1cccc(Oc2nccc(C(N)=S)n2)c1
InChIInChI=1S/C13H13N3O2S/c1-2-17-9-4-3-5-10(8-9)18-13-15-7-6-11(16-13)12(14)19/h3-8H,2H2,1H3,(H2,14,19)
InChIKeyQQRIPPWPKCWIAB-UHFFFAOYSA-N
XLogP2.30
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxyphenoxy)pyrimidine-4-carboximidamide
CID 107551111
2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
CID 107548615
2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548423
2-(4-propylphenoxy)pyrimidine-4-carbothioamide
CID 107548625
4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62338264
2-(4-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548421
4-(3-methoxyphenoxy)pyridine-2-carbothioamide
CID 62925939
2-(3-ethoxyphenoxy)pyrimidin-5-amine
CID 55060800
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
CID 107548640
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-ethoxyphenoxy)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide (CID 107548622) is 2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide is CCOc1cccc(Oc2nccc(C(N)=S)n2)c1.
What is the InChIKey of 2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide?
The InChIKey is QQRIPPWPKCWIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-17-9-4-3-5-10(8-9)18-13-15-7-6-11(16-13)12(14)19/h3-8H,2H2,1H3,(H2,14,19).
What are the key properties of 2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide?
2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide has a molecular weight of 275.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).