9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol

C14H24N4S3 — CID 135397821

IUPAC9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol
SMILESCCCSc1nc(SCCC)c2c(n1)N(CCC)C(S)N2
InChIInChI=1S/C14H24N4S3/c1-4-7-18-11-10(15-14(18)19)12(20-8-5-2)17-13(16-11)21-9-6-3/h14-15,19H,4-9H2,1-3H3
InChIKeyWNZDQZZGZNVSGD-UHFFFAOYSA-N
MW344.58 g/mol
LogP4.34
Rot. Bonds8

About 9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol

9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol (PubChem CID 135397821) has the molecular formula C14H24N4S3 and a molecular weight of 344.58 g/mol. Its IUPAC name is 9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol.

Molecular Properties

Compound Name9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol
PubChem CID135397821
Molecular FormulaC14H24N4S3
Molecular Weight344.58 g/mol
Exact Mass344.12
IUPAC Name9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol
SMILESCCCSc1nc(SCCC)c2c(n1)N(CCC)C(S)N2
InChIInChI=1S/C14H24N4S3/c1-4-7-18-11-10(15-14(18)19)12(20-8-5-2)17-13(16-11)21-9-6-3/h14-15,19H,4-9H2,1-3H3
InChIKeyWNZDQZZGZNVSGD-UHFFFAOYSA-N
XLogP4.34
TPSA41.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.58
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol?
The IUPAC name of 9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol (CID 135397821) is 9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol.
What is the SMILES notation for 9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol?
The canonical SMILES for 9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol is CCCSc1nc(SCCC)c2c(n1)N(CCC)C(S)N2.
What is the InChIKey of 9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol?
The InChIKey is WNZDQZZGZNVSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S3/c1-4-7-18-11-10(15-14(18)19)12(20-8-5-2)17-13(16-11)21-9-6-3/h14-15,19H,4-9H2,1-3H3.
What are the key properties of 9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol?
9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol has a molecular weight of 344.58 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propyl-2,6-bis(propylsulfanyl)-7,8-dihydropurine-8-thiol is sourced from PubChem (CID 135397821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).