2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione

C9H15N5S — CID 20980232

IUPAC2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione
SMILESCCCCN1CNc2c1[nH]c(N)nc2=S
InChIInChI=1S/C9H15N5S/c1-2-3-4-14-5-11-6-7(14)12-9(10)13-8(6)15/h11H,2-5H2,1H3,(H3,10,12,13,15)
InChIKeyHJQFDNOFCHFADQ-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.71
Rot. Bonds3

About 2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione

2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione (PubChem CID 20980232) has the molecular formula C9H15N5S and a molecular weight of 225.32 g/mol. Its IUPAC name is 2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione
PubChem CID20980232
Molecular FormulaC9H15N5S
Molecular Weight225.32 g/mol
Exact Mass225.10
IUPAC Name2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione
SMILESCCCCN1CNc2c1[nH]c(N)nc2=S
InChIInChI=1S/C9H15N5S/c1-2-3-4-14-5-11-6-7(14)12-9(10)13-8(6)15/h11H,2-5H2,1H3,(H3,10,12,13,15)
InChIKeyHJQFDNOFCHFADQ-UHFFFAOYSA-N
XLogP1.71
TPSA69.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-9-hexyl-1,7-dihydropurine-6,8-dithione
CID 3007369
5-amino-6-(dibutylamino)-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 20085315
5-amino-6-(dibutylamino)-1H-pyrimidine-4-thione
CID 20085328
5-amino-6-(diethylamino)-1H-pyrimidine-4-thione
CID 20085332
4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile
CID 135266812
2-Amino-8-methyl-3,7,8,9-tetrahydropurine-6-thione
CID 143435481
2,5-diamino-6-[methyl(propyl)amino]-1H-pyrimidine-4-thione
CID 163829996
5-amino-6-(butylamino)-1H-pyrimidine-4-thione
CID 16640893
2-Amino-7,9-dimethyl-3,8-dihydropurine-6-thione
CID 58738799
7,9-Dimethyl-3,8-dihydropurine-6-thione
CID 129928274
2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione
CID 130009881
2-methyl-9-propan-2-yl-7,8-dihydro-3H-purine-6-thione
CID 153574732

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione?
The IUPAC name of 2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione (CID 20980232) is 2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione is CCCCN1CNc2c1[nH]c(N)nc2=S.
What is the InChIKey of 2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione?
The InChIKey is HJQFDNOFCHFADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5S/c1-2-3-4-14-5-11-6-7(14)12-9(10)13-8(6)15/h11H,2-5H2,1H3,(H3,10,12,13,15).
What are the key properties of 2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione?
2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione has a molecular weight of 225.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-butyl-7,8-dihydro-3H-purine-6-thione is sourced from PubChem (CID 20980232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).