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

C10H13N5OS — CID 3001753

IUPAC4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCCOCn1cc(C(N)=S)c2c(N)ncnc21
InChIInChI=1S/C10H13N5OS/c1-2-16-5-15-3-6(9(12)17)7-8(11)13-4-14-10(7)15/h3-4H,2,5H2,1H3,(H2,12,17)(H2,11,13,14)
InChIKeySAZSZGUBNFVXBH-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.64
Rot. Bonds4

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

4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 3001753) has the molecular formula C10H13N5OS and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID3001753
Molecular FormulaC10H13N5OS
Molecular Weight251.31 g/mol
Exact Mass251.08
IUPAC Name4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCCOCn1cc(C(N)=S)c2c(N)ncnc21
InChIInChI=1S/C10H13N5OS/c1-2-16-5-15-3-6(9(12)17)7-8(11)13-4-14-10(7)15/h3-4H,2,5H2,1H3,(H2,12,17)(H2,11,13,14)
InChIKeySAZSZGUBNFVXBH-UHFFFAOYSA-N
XLogP0.64
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
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-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 3001753) is 4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is CCOCn1cc(C(N)=S)c2c(N)ncnc21.
What is the InChIKey of 4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is SAZSZGUBNFVXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c1-2-16-5-15-3-6(9(12)17)7-8(11)13-4-14-10(7)15/h3-4H,2,5H2,1H3,(H2,12,17)(H2,11,13,14).
What are the key properties of 4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 251.31 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 3001753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).