3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine

C15H17N5S — CID 135423692

IUPAC3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccccc2)c2nc(SC(C)C)[nH]c12
InChIInChI=1S/C15H17N5S/c1-10(2)21-15-18-12-13(16)17-9-20(14(12)19-15)8-11-6-4-3-5-7-11/h3-7,9-10,16H,8H2,1-2H3,(H,18,19)/b16-13-
InChIKeyODUHUUUXJUSMCM-SSZFMOIBSA-N
MW299.40 g/mol
LogP2.79
Rot. Bonds4

About 3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine

3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine (PubChem CID 135423692) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine
PubChem CID135423692
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccccc2)c2nc(SC(C)C)[nH]c12
InChIInChI=1S/C15H17N5S/c1-10(2)21-15-18-12-13(16)17-9-20(14(12)19-15)8-11-6-4-3-5-7-11/h3-7,9-10,16H,8H2,1-2H3,(H,18,19)/b16-13-
InChIKeyODUHUUUXJUSMCM-SSZFMOIBSA-N
XLogP2.79
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine?
The IUPAC name of 3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine (CID 135423692) is 3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine.
What is the SMILES notation for 3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine?
The canonical SMILES for 3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine is [H]/N=c1\ncn(Cc2ccccc2)c2nc(SC(C)C)[nH]c12.
What is the InChIKey of 3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine?
The InChIKey is ODUHUUUXJUSMCM-SSZFMOIBSA-N. The full InChI is InChI=1S/C15H17N5S/c1-10(2)21-15-18-12-13(16)17-9-20(14(12)19-15)8-11-6-4-3-5-7-11/h3-7,9-10,16H,8H2,1-2H3,(H,18,19)/b16-13-.
What are the key properties of 3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine?
3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine has a molecular weight of 299.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-propan-2-ylsulfanyl-7H-purin-6-imine is sourced from PubChem (CID 135423692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).