3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione

C8H9N3S — CID 136952482

IUPAC3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCn1cc2cc[nH]c2nc1=S
InChIInChI=1S/C8H9N3S/c1-2-11-5-6-3-4-9-7(6)10-8(11)12/h3-5H,2H2,1H3,(H,9,10,12)
InChIKeyIAIWIUBESYVNPG-UHFFFAOYSA-N
MW179.25 g/mol
LogP2.11
Rot. Bonds1

About 3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione

3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 136952482) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID136952482
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCn1cc2cc[nH]c2nc1=S
InChIInChI=1S/C8H9N3S/c1-2-11-5-6-3-4-9-7(6)10-8(11)12/h3-5H,2H2,1H3,(H,9,10,12)
InChIKeyIAIWIUBESYVNPG-UHFFFAOYSA-N
XLogP2.11
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 118005065
6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 122543791
6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 122544889
5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 136952484
5-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 137029357
4-amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol
CID 135477873
3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 137029353
5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 137029355
3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 137029606
3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 137029612
ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 144823545
3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione;ethane
CID 144823557

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 136952482) is 3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is CCn1cc2cc[nH]c2nc1=S.
What is the InChIKey of 3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is IAIWIUBESYVNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c1-2-11-5-6-3-4-9-7(6)10-8(11)12/h3-5H,2H2,1H3,(H,9,10,12).
What are the key properties of 3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 179.25 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 136952482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).