N-(2-benzylsulfanylethyl)-7H-purin-6-amine

C14H15N5S — CID 47174477

IUPACN-(2-benzylsulfanylethyl)-7H-purin-6-amine
SMILESc1ccc(CSCCNc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C14H15N5S/c1-2-4-11(5-3-1)8-20-7-6-15-13-12-14(17-9-16-12)19-10-18-13/h1-5,9-10H,6-8H2,(H2,15,16,17,18,19)
InChIKeyAUXTWOXHMQEKPI-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.70
Rot. Bonds6

About N-(2-benzylsulfanylethyl)-7H-purin-6-amine

N-(2-benzylsulfanylethyl)-7H-purin-6-amine (PubChem CID 47174477) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-7H-purin-6-amine
PubChem CID47174477
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC NameN-(2-benzylsulfanylethyl)-7H-purin-6-amine
SMILESc1ccc(CSCCNc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C14H15N5S/c1-2-4-11(5-3-1)8-20-7-6-15-13-12-14(17-9-16-12)19-10-18-13/h1-5,9-10H,6-8H2,(H2,15,16,17,18,19)
InChIKeyAUXTWOXHMQEKPI-UHFFFAOYSA-N
XLogP2.70
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N'-methyl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 756726
N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51113708
N-[2-(3-methylphenyl)ethyl]-7H-purin-6-amine
CID 62314113
N-benzyl-7H-purin-6-amine;7H-purine
CID 70256184
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
N'-(7H-purin-6-yl)-N-quinolin-2-ylethane-1,2-diamine
CID 133309760
N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine
CID 39840813
N-butyl-7H-purin-6-amine;ethane
CID 154667457
(7H-purin-6-ylamino)methanol
CID 86209273
N'-propan-2-yl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 62664479
N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 78990142
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-7H-purin-6-amine
CID 39826375

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-7H-purin-6-amine?
The IUPAC name of N-(2-benzylsulfanylethyl)-7H-purin-6-amine (CID 47174477) is N-(2-benzylsulfanylethyl)-7H-purin-6-amine.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-7H-purin-6-amine?
The canonical SMILES for N-(2-benzylsulfanylethyl)-7H-purin-6-amine is c1ccc(CSCCNc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-7H-purin-6-amine?
The InChIKey is AUXTWOXHMQEKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-2-4-11(5-3-1)8-20-7-6-15-13-12-14(17-9-16-12)19-10-18-13/h1-5,9-10H,6-8H2,(H2,15,16,17,18,19).
What are the key properties of N-(2-benzylsulfanylethyl)-7H-purin-6-amine?
N-(2-benzylsulfanylethyl)-7H-purin-6-amine has a molecular weight of 285.38 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-7H-purin-6-amine is sourced from PubChem (CID 47174477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).