2-(propan-2-ylamino)-3,7-dihydropurine-6-thione

C8H11N5S — CID 134817853

IUPAC2-(propan-2-ylamino)-3,7-dihydropurine-6-thione
SMILESCC(C)Nc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C8H11N5S/c1-4(2)11-8-12-6-5(7(14)13-8)9-3-10-6/h3-4H,1-2H3,(H3,9,10,11,12,13,14)
InChIKeyWHOFQVDAKJDEDM-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.84
Rot. Bonds2

About 2-(propan-2-ylamino)-3,7-dihydropurine-6-thione

2-(propan-2-ylamino)-3,7-dihydropurine-6-thione (PubChem CID 134817853) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-3,7-dihydropurine-6-thione.

Molecular Properties

Compound Name2-(propan-2-ylamino)-3,7-dihydropurine-6-thione
PubChem CID134817853
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name2-(propan-2-ylamino)-3,7-dihydropurine-6-thione
SMILESCC(C)Nc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C8H11N5S/c1-4(2)11-8-12-6-5(7(14)13-8)9-3-10-6/h3-4H,1-2H3,(H3,9,10,11,12,13,14)
InChIKeyWHOFQVDAKJDEDM-UHFFFAOYSA-N
XLogP1.84
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxyamino)-3,7-dihydropurine-6-thione
CID 3036492
2-(ethylamino)-3,7-dihydropurine-6-thione
CID 4995062
2-amino-3,7-dihydropurine-6-thione
CID 156593677
2-(4-butylanilino)-3,7-dihydropurine-6-thione
CID 3005246
methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate
CID 67767927
3,7-dihydropurine-6-thione;platinum
CID 71358741
2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane
CID 175097785
2-amino-3,7-dihydropurine-6-thione;methanol;oxolane-3,4-diol
CID 156733964
2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-2-thione
CID 87073730
4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine
CID 11191050
6-methyl-4-(propan-2-ylamino)-1H-pyrimidine-2-thione
CID 89041658
N-propan-2-yl-1H-imidazol-2-amine
CID 55300557

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-3,7-dihydropurine-6-thione?
The IUPAC name of 2-(propan-2-ylamino)-3,7-dihydropurine-6-thione (CID 134817853) is 2-(propan-2-ylamino)-3,7-dihydropurine-6-thione.
What is the SMILES notation for 2-(propan-2-ylamino)-3,7-dihydropurine-6-thione?
The canonical SMILES for 2-(propan-2-ylamino)-3,7-dihydropurine-6-thione is CC(C)Nc1nc(=S)c2[nH]cnc2[nH]1.
What is the InChIKey of 2-(propan-2-ylamino)-3,7-dihydropurine-6-thione?
The InChIKey is WHOFQVDAKJDEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-4(2)11-8-12-6-5(7(14)13-8)9-3-10-6/h3-4H,1-2H3,(H3,9,10,11,12,13,14).
What are the key properties of 2-(propan-2-ylamino)-3,7-dihydropurine-6-thione?
2-(propan-2-ylamino)-3,7-dihydropurine-6-thione has a molecular weight of 209.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-3,7-dihydropurine-6-thione is sourced from PubChem (CID 134817853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).