2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione

C6H6N4S — CID 21135544

IUPAC2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione
SMILESNc1nc(=S)c2cc[nH]c2[nH]1
InChIInChI=1S/C6H6N4S/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)
InChIKeyJOGOXDMLVHWTMG-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.20
Rot. Bonds

About 2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione

2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione (PubChem CID 21135544) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione
PubChem CID21135544
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione
SMILESNc1nc(=S)c2cc[nH]c2[nH]1
InChIInChI=1S/C6H6N4S/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)
InChIKeyJOGOXDMLVHWTMG-UHFFFAOYSA-N
XLogP1.20
TPSA70.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione?
The IUPAC name of 2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione (CID 21135544) is 2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione is Nc1nc(=S)c2cc[nH]c2[nH]1.
What is the InChIKey of 2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione?
The InChIKey is JOGOXDMLVHWTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11).
What are the key properties of 2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione?
2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione has a molecular weight of 166.21 g/mol, XLogP of 1.20, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 21135544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).