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

C8H12N4S — CID 90842118

IUPAC4-amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC1=C(C)C2=C(N)NC(=S)NC2N1
InChIInChI=1S/C8H12N4S/c1-3-4(2)10-7-5(3)6(9)11-8(13)12-7/h7,10H,9H2,1-2H3,(H2,11,12,13)
InChIKeyHSVXOIVIMRCBIH-UHFFFAOYSA-N
MW196.28 g/mol
LogP-0.14
Rot. Bonds

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

4-amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 90842118) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 4-amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID90842118
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name4-amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC1=C(C)C2=C(N)NC(=S)NC2N1
InChIInChI=1S/C8H12N4S/c1-3-4(2)10-7-5(3)6(9)11-8(13)12-7/h7,10H,9H2,1-2H3,(H2,11,12,13)
InChIKeyHSVXOIVIMRCBIH-UHFFFAOYSA-N
XLogP-0.14
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 5-0.14
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-6,7-dimethyl-1,3,5,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2-thione
CID 91594034
4-Amino-6-ethyl-5-methyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 123491948
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-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 90842118) is 4-amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is CC1=C(C)C2=C(N)NC(=S)NC2N1.
What is the InChIKey of 4-amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is HSVXOIVIMRCBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c1-3-4(2)10-7-5(3)6(9)11-8(13)12-7/h7,10H,9H2,1-2H3,(H2,11,12,13).
What are the key properties of 4-amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 196.28 g/mol, XLogP of -0.14, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,6-dimethyl-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 90842118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).