1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine

C13H15N5S2 — CID 62253229

IUPAC1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine
SMILESCCC(N)C(Sc1ncnc2nc[nH]c12)c1ccsc1
InChIInChI=1S/C13H15N5S2/c1-2-9(14)11(8-3-4-19-5-8)20-13-10-12(16-6-15-10)17-7-18-13/h3-7,9,11H,2,14H2,1H3,(H,15,16,17,18)
InChIKeyVJSOQIOONSTVDL-UHFFFAOYSA-N
MW305.43 g/mol
LogP2.99
Rot. Bonds5

About 1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine

1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine (PubChem CID 62253229) has the molecular formula C13H15N5S2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine.

Molecular Properties

Compound Name1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine
PubChem CID62253229
Molecular FormulaC13H15N5S2
Molecular Weight305.43 g/mol
Exact Mass305.08
IUPAC Name1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine
SMILESCCC(N)C(Sc1ncnc2nc[nH]c12)c1ccsc1
InChIInChI=1S/C13H15N5S2/c1-2-9(14)11(8-3-4-19-5-8)20-13-10-12(16-6-15-10)17-7-18-13/h3-7,9,11H,2,14H2,1H3,(H,15,16,17,18)
InChIKeyVJSOQIOONSTVDL-UHFFFAOYSA-N
XLogP2.99
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine
CID 62253603
1-phenyl-1-(7H-purin-6-ylsulfanyl)propan-2-amine
CID 62253975
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
(1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine
CID 103938174
(1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 78951419
N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine
CID 115995838
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine
CID 146314022
2-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62253055
N-methyl-N-(1-thiophen-3-ylpropan-2-yl)-7H-purin-6-amine
CID 84591411
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine
CID 55246225

Frequently Asked Questions

What is the IUPAC name of 1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine?
The IUPAC name of 1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine (CID 62253229) is 1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine.
What is the SMILES notation for 1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine?
The canonical SMILES for 1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine is CCC(N)C(Sc1ncnc2nc[nH]c12)c1ccsc1.
What is the InChIKey of 1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine?
The InChIKey is VJSOQIOONSTVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S2/c1-2-9(14)11(8-3-4-19-5-8)20-13-10-12(16-6-15-10)17-7-18-13/h3-7,9,11H,2,14H2,1H3,(H,15,16,17,18).
What are the key properties of 1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine?
1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine has a molecular weight of 305.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine is sourced from PubChem (CID 62253229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).