4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide

C14H13N5S — CID 3006449

IUPAC4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESNC(=S)c1cn(Cc2ccccc2)c2ncnc(N)c12
InChIInChI=1S/C14H13N5S/c15-12-11-10(13(16)20)7-19(14(11)18-8-17-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,16,20)(H2,15,17,18)
InChIKeyAAIPSAOQUHRZPH-UHFFFAOYSA-N
MW283.36 g/mol
LogP1.70
Rot. Bonds3

About 4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide

4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 3006449) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID3006449
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESNC(=S)c1cn(Cc2ccccc2)c2ncnc(N)c12
InChIInChI=1S/C14H13N5S/c15-12-11-10(13(16)20)7-19(14(11)18-8-17-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,16,20)(H2,15,17,18)
InChIKeyAAIPSAOQUHRZPH-UHFFFAOYSA-N
XLogP1.70
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 51.70
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 4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 3006449) is 4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide is NC(=S)c1cn(Cc2ccccc2)c2ncnc(N)c12.
What is the InChIKey of 4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is AAIPSAOQUHRZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c15-12-11-10(13(16)20)7-19(14(11)18-8-17-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,16,20)(H2,15,17,18).
What are the key properties of 4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide?
4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 283.36 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 3006449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).