6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine

C6H10N4S — CID 176534301

IUPAC6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine
SMILESCSC1NC=NC2NC=NC21
InChIInChI=1S/C6H10N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-6H,1H3,(H,7,8)(H,9,10)
InChIKeyNTGKGDAHQPFBJT-UHFFFAOYSA-N
MW170.24 g/mol
LogP-0.37
Rot. Bonds1

About 6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine

6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine (PubChem CID 176534301) has the molecular formula C6H10N4S and a molecular weight of 170.24 g/mol. Its IUPAC name is 6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine.

Molecular Properties

Compound Name6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine
PubChem CID176534301
Molecular FormulaC6H10N4S
Molecular Weight170.24 g/mol
Exact Mass170.06
IUPAC Name6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine
SMILESCSC1NC=NC2NC=NC21
InChIInChI=1S/C6H10N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-6H,1H3,(H,7,8)(H,9,10)
InChIKeyNTGKGDAHQPFBJT-UHFFFAOYSA-N
XLogP-0.37
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,5,6,7-tetrahydro-1H-purine-6-thiol
CID 90120023
ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol
CID 144618570

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine?
The IUPAC name of 6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine (CID 176534301) is 6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine.
What is the SMILES notation for 6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine?
The canonical SMILES for 6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine is CSC1NC=NC2NC=NC21.
What is the InChIKey of 6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine?
The InChIKey is NTGKGDAHQPFBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-6H,1H3,(H,7,8)(H,9,10).
What are the key properties of 6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine?
6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine has a molecular weight of 170.24 g/mol, XLogP of -0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine is sourced from PubChem (CID 176534301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).