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

C11H14N4O2S — CID 10730472

IUPAC7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCCOCn1cc(C(N)=S)c2c(OC)ncnc21
InChIInChI=1S/C11H14N4O2S/c1-3-17-6-15-4-7(9(12)18)8-10(15)13-5-14-11(8)16-2/h4-5H,3,6H2,1-2H3,(H2,12,18)
InChIKeyVCEJQQCBJXCPRZ-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.07
Rot. Bonds5

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

7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 10730472) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID10730472
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCCOCn1cc(C(N)=S)c2c(OC)ncnc21
InChIInChI=1S/C11H14N4O2S/c1-3-17-6-15-4-7(9(12)18)8-10(15)13-5-14-11(8)16-2/h4-5H,3,6H2,1-2H3,(H2,12,18)
InChIKeyVCEJQQCBJXCPRZ-UHFFFAOYSA-N
XLogP1.07
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.07
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 7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 10730472) is 7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide is CCOCn1cc(C(N)=S)c2c(OC)ncnc21.
What is the InChIKey of 7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is VCEJQQCBJXCPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-3-17-6-15-4-7(9(12)18)8-10(15)13-5-14-11(8)16-2/h4-5H,3,6H2,1-2H3,(H2,12,18).
What are the key properties of 7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide?
7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 266.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 10730472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).