2-amino-9-(1-aminoethyl)-3H-purine-6-thione

C7H10N6S — CID 155082896

IUPAC2-amino-9-(1-aminoethyl)-3H-purine-6-thione
SMILESCC(N)n1cnc2c(=S)nc(N)[nH]c21
InChIInChI=1S/C7H10N6S/c1-3(8)13-2-10-4-5(13)11-7(9)12-6(4)14/h2-3H,8H2,1H3,(H3,9,11,12,14)
InChIKeyWCSCZAHVVCNRKJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP0.55
Rot. Bonds1

About 2-amino-9-(1-aminoethyl)-3H-purine-6-thione

2-amino-9-(1-aminoethyl)-3H-purine-6-thione (PubChem CID 155082896) has the molecular formula C7H10N6S and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-amino-9-(1-aminoethyl)-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-(1-aminoethyl)-3H-purine-6-thione
PubChem CID155082896
Molecular FormulaC7H10N6S
Molecular Weight210.27 g/mol
Exact Mass210.07
IUPAC Name2-amino-9-(1-aminoethyl)-3H-purine-6-thione
SMILESCC(N)n1cnc2c(=S)nc(N)[nH]c21
InChIInChI=1S/C7H10N6S/c1-3(8)13-2-10-4-5(13)11-7(9)12-6(4)14/h2-3H,8H2,1H3,(H3,9,11,12,14)
InChIKeyWCSCZAHVVCNRKJ-UHFFFAOYSA-N
XLogP0.55
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-9-(1-aminoethyl)-3H-purine-6-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(1-aminoethyl)-3H-purine-6-thione?
The IUPAC name of 2-amino-9-(1-aminoethyl)-3H-purine-6-thione (CID 155082896) is 2-amino-9-(1-aminoethyl)-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-(1-aminoethyl)-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-(1-aminoethyl)-3H-purine-6-thione is CC(N)n1cnc2c(=S)nc(N)[nH]c21.
What is the InChIKey of 2-amino-9-(1-aminoethyl)-3H-purine-6-thione?
The InChIKey is WCSCZAHVVCNRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6S/c1-3(8)13-2-10-4-5(13)11-7(9)12-6(4)14/h2-3H,8H2,1H3,(H3,9,11,12,14).
What are the key properties of 2-amino-9-(1-aminoethyl)-3H-purine-6-thione?
2-amino-9-(1-aminoethyl)-3H-purine-6-thione has a molecular weight of 210.27 g/mol, XLogP of 0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(1-aminoethyl)-3H-purine-6-thione is sourced from PubChem (CID 155082896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).