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

C10H12N4O2S — CID 135463626

IUPAC7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCCOCn1cc(C(N)=S)c2c(=O)[nH]cnc21
InChIInChI=1S/C10H12N4O2S/c1-2-16-5-14-3-6(8(11)17)7-9(14)12-4-13-10(7)15/h3-4H,2,5H2,1H3,(H2,11,17)(H,12,13,15)
InChIKeyJGDJZTSIORHSRO-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.35
Rot. Bonds4

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

7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 135463626) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID135463626
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCCOCn1cc(C(N)=S)c2c(=O)[nH]cnc21
InChIInChI=1S/C10H12N4O2S/c1-2-16-5-14-3-6(8(11)17)7-9(14)12-4-13-10(7)15/h3-4H,2,5H2,1H3,(H2,11,17)(H,12,13,15)
InChIKeyJGDJZTSIORHSRO-UHFFFAOYSA-N
XLogP0.35
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 135463626) is 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide is CCOCn1cc(C(N)=S)c2c(=O)[nH]cnc21.
What is the InChIKey of 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is JGDJZTSIORHSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-2-16-5-14-3-6(8(11)17)7-9(14)12-4-13-10(7)15/h3-4H,2,5H2,1H3,(H2,11,17)(H,12,13,15).
What are the key properties of 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 252.30 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 135463626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).