6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione

C16H16BrN5OS — CID 146574911

IUPAC6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione
SMILESS=c1nc2c(ncn2C2CCCCO2)c(Nc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C16H16BrN5OS/c17-10-4-6-11(7-5-10)19-14-13-15(21-16(24)20-14)22(9-18-13)12-3-1-2-8-23-12/h4-7,9,12H,1-3,8H2,(H2,19,20,21,24)
InChIKeyWWRWMHYSGSGLBU-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.69
Rot. Bonds3

About 6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione

6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione (PubChem CID 146574911) has the molecular formula C16H16BrN5OS and a molecular weight of 406.31 g/mol. Its IUPAC name is 6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione.

Molecular Properties

Compound Name6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione
PubChem CID146574911
Molecular FormulaC16H16BrN5OS
Molecular Weight406.31 g/mol
Exact Mass405.03
IUPAC Name6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione
SMILESS=c1nc2c(ncn2C2CCCCO2)c(Nc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C16H16BrN5OS/c17-10-4-6-11(7-5-10)19-14-13-15(21-16(24)20-14)22(9-18-13)12-3-1-2-8-23-12/h4-7,9,12H,1-3,8H2,(H2,19,20,21,24)
InChIKeyWWRWMHYSGSGLBU-UHFFFAOYSA-N
XLogP4.69
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione?
The IUPAC name of 6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione (CID 146574911) is 6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione.
What is the SMILES notation for 6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione?
The canonical SMILES for 6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione is S=c1nc2c(ncn2C2CCCCO2)c(Nc2ccc(Br)cc2)[nH]1.
What is the InChIKey of 6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione?
The InChIKey is WWRWMHYSGSGLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5OS/c17-10-4-6-11(7-5-10)19-14-13-15(21-16(24)20-14)22(9-18-13)12-3-1-2-8-23-12/h4-7,9,12H,1-3,8H2,(H2,19,20,21,24).
What are the key properties of 6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione?
6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione has a molecular weight of 406.31 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione is sourced from PubChem (CID 146574911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).