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

C6H6N4S — CID 135477873

IUPAC4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESNc1[nH]c(=S)nc2[nH]ccc12
InChIInChI=1S/C6H6N4S/c7-4-3-1-2-8-5(3)10-6(11)9-4/h1-2H,(H4,7,8,9,10,11)
InChIKeyYZMVHADJFGBNBZ-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.20
Rot. Bonds

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

4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 135477873) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID135477873
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESNc1[nH]c(=S)nc2[nH]ccc12
InChIInChI=1S/C6H6N4S/c7-4-3-1-2-8-5(3)10-6(11)9-4/h1-2H,(H4,7,8,9,10,11)
InChIKeyYZMVHADJFGBNBZ-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 4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione (CID 135477873) is 4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione is Nc1[nH]c(=S)nc2[nH]ccc12.
What is the InChIKey of 4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is YZMVHADJFGBNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c7-4-3-1-2-8-5(3)10-6(11)9-4/h1-2H,(H4,7,8,9,10,11).
What are the key properties of 4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione?
4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-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 4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 135477873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).