4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

C9H14N4S — CID 123491948

IUPAC4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCC1=C(C)C2=C(N)NC(=S)NC2N1
InChIInChI=1S/C9H14N4S/c1-3-5-4(2)6-7(10)12-9(14)13-8(6)11-5/h8,11H,3,10H2,1-2H3,(H2,12,13,14)
InChIKeyGIGLIYQGHWHLIK-UHFFFAOYSA-N
MW210.31 g/mol
LogP0.25
Rot. Bonds1

About 4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 123491948) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID123491948
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCC1=C(C)C2=C(N)NC(=S)NC2N1
InChIInChI=1S/C9H14N4S/c1-3-5-4(2)6-7(10)12-9(14)13-8(6)11-5/h8,11H,3,10H2,1-2H3,(H2,12,13,14)
InChIKeyGIGLIYQGHWHLIK-UHFFFAOYSA-N
XLogP0.25
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 90842118
4-Amino-6,7-dimethyl-1,3,5,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2-thione
CID 91594034
5-Ethyl-4-(ethylamino)-3,6-dimethyl-1,4-dihydropyrimidine-2-thione
CID 163986956

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 123491948) is 4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is CCC1=C(C)C2=C(N)NC(=S)NC2N1.
What is the InChIKey of 4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is GIGLIYQGHWHLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-3-5-4(2)6-7(10)12-9(14)13-8(6)11-5/h8,11H,3,10H2,1-2H3,(H2,12,13,14).
What are the key properties of 4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 210.31 g/mol, XLogP of 0.25, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 123491948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).