2-chloro-7,9-dihydropurine-8-thione

C5H3ClN4S — CID 5355349

IUPAC2-chloro-7,9-dihydropurine-8-thione
SMILESS=c1[nH]c2cnc(Cl)nc2[nH]1
InChIInChI=1S/C5H3ClN4S/c6-4-7-1-2-3(9-4)10-5(11)8-2/h1H,(H2,7,8,9,10,11)
InChIKeyLDDARWDXQJUVNV-UHFFFAOYSA-N
MW186.63 g/mol
LogP1.67
Rot. Bonds

About 2-chloro-7,9-dihydropurine-8-thione

2-chloro-7,9-dihydropurine-8-thione (PubChem CID 5355349) has the molecular formula C5H3ClN4S and a molecular weight of 186.63 g/mol. Its IUPAC name is 2-chloro-7,9-dihydropurine-8-thione.

Molecular Properties

Compound Name2-chloro-7,9-dihydropurine-8-thione
PubChem CID5355349
Molecular FormulaC5H3ClN4S
Molecular Weight186.63 g/mol
Exact Mass185.98
IUPAC Name2-chloro-7,9-dihydropurine-8-thione
SMILESS=c1[nH]c2cnc(Cl)nc2[nH]1
InChIInChI=1S/C5H3ClN4S/c6-4-7-1-2-3(9-4)10-5(11)8-2/h1H,(H2,7,8,9,10,11)
InChIKeyLDDARWDXQJUVNV-UHFFFAOYSA-N
XLogP1.67
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.63
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-7,9-dihydro-8H-purine-8-thione
CID 5354970
Pyrimidine-2,4,5-triamine
CID 148506
7H-Purin-8-ol
CID 229771
4,5-Diaminopyrimidine
CID 83703
2-Chloropyrimidine-4,5-diamine
CID 84565
7H-Purine-8-thiol
CID 4265275
8-Oxo-7,8-dihydrodeoxyguanine
CID 5356758
2-Chloro-7,9-dihydro-8H-purin-8-one
CID 5356633
Pyrimidine-4,5-diamine--hydrogen chloride (1/1)
CID 20562705
Methylpurinethiol
CID 6451228
2-Chloro-N4-methylpyrimidine-4,5-diamine
CID 7147172
9-Methyl-8-thioxopurine
CID 5191903

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7,9-dihydropurine-8-thione?
The IUPAC name of 2-chloro-7,9-dihydropurine-8-thione (CID 5355349) is 2-chloro-7,9-dihydropurine-8-thione.
What is the SMILES notation for 2-chloro-7,9-dihydropurine-8-thione?
The canonical SMILES for 2-chloro-7,9-dihydropurine-8-thione is S=c1[nH]c2cnc(Cl)nc2[nH]1.
What is the InChIKey of 2-chloro-7,9-dihydropurine-8-thione?
The InChIKey is LDDARWDXQJUVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN4S/c6-4-7-1-2-3(9-4)10-5(11)8-2/h1H,(H2,7,8,9,10,11).
What are the key properties of 2-chloro-7,9-dihydropurine-8-thione?
2-chloro-7,9-dihydropurine-8-thione has a molecular weight of 186.63 g/mol, XLogP of 1.67, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7,9-dihydropurine-8-thione is sourced from PubChem (CID 5355349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).