4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

C12H16N4O2S — CID 10755209

IUPAC4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCCOCn1cc(C(N)=S)c2c(OCC)ncnc21
InChIInChI=1S/C12H16N4O2S/c1-3-17-7-16-5-8(10(13)19)9-11(16)14-6-15-12(9)18-4-2/h5-6H,3-4,7H2,1-2H3,(H2,13,19)
InChIKeyOGWZMQRUQACYFT-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.46
Rot. Bonds6

About 4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 10755209) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID10755209
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCCOCn1cc(C(N)=S)c2c(OCC)ncnc21
InChIInChI=1S/C12H16N4O2S/c1-3-17-7-16-5-8(10(13)19)9-11(16)14-6-15-12(9)18-4-2/h5-6H,3-4,7H2,1-2H3,(H2,13,19)
InChIKeyOGWZMQRUQACYFT-UHFFFAOYSA-N
XLogP1.46
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 10755209) is 4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is CCOCn1cc(C(N)=S)c2c(OCC)ncnc21.
What is the InChIKey of 4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is OGWZMQRUQACYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-3-17-7-16-5-8(10(13)19)9-11(16)14-6-15-12(9)18-4-2/h5-6H,3-4,7H2,1-2H3,(H2,13,19).
What are the key properties of 4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 280.35 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 10755209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).