6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine

C10H14N6S — CID 104623515

IUPAC6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine
SMILESC=CCSCCNc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C10H14N6S/c1-2-4-17-5-3-12-8-7-9(14-6-13-7)16-10(11)15-8/h2,6H,1,3-5H2,(H4,11,12,13,14,15,16)
InChIKeyWBOZJEDSNRJBRB-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.27
Rot. Bonds6

About 6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine

6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine (PubChem CID 104623515) has the molecular formula C10H14N6S and a molecular weight of 250.33 g/mol. Its IUPAC name is 6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine
PubChem CID104623515
Molecular FormulaC10H14N6S
Molecular Weight250.33 g/mol
Exact Mass250.10
IUPAC Name6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine
SMILESC=CCSCCNc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C10H14N6S/c1-2-4-17-5-3-12-8-7-9(14-6-13-7)16-10(11)15-8/h2,6H,1,3-5H2,(H4,11,12,13,14,15,16)
InChIKeyWBOZJEDSNRJBRB-UHFFFAOYSA-N
XLogP1.27
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-N-propyl-7H-purine-2,6-diamine
CID 22916641
3-[(2-amino-7H-purin-6-yl)amino]propanamide
CID 114783932
6-N-(3-methoxypropyl)-7H-purine-2,6-diamine
CID 115669328
3-[(2-amino-7H-purin-6-yl)amino]propyl-trimethylazanium
CID 140616341
5-[(2-amino-7H-purin-6-yl)amino]pentan-2-ol
CID 107269141
5-[(2-amino-7H-purin-6-yl)amino]-N-hydroxypentanamide
CID 127025055
4-[2-[(2-amino-7H-purin-6-yl)amino]ethyl]phenol
CID 104623404
2-[(2-amino-7H-purin-6-yl)amino]acetamide
CID 114783660
6-N-[2-(4-methylpiperazin-1-yl)ethyl]-7H-purine-2,6-diamine
CID 104623212
6-N-(3-cyclopentylpropyl)-7H-purine-2,6-diamine
CID 104623232
6-N-fluoro-7H-purine-2,6-diamine
CID 143836083
6-N-(2,3-dimethylbutyl)-7H-purine-2,6-diamine
CID 104623745

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine?
The IUPAC name of 6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine (CID 104623515) is 6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine is C=CCSCCNc1nc(N)nc2nc[nH]c12.
What is the InChIKey of 6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine?
The InChIKey is WBOZJEDSNRJBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6S/c1-2-4-17-5-3-12-8-7-9(14-6-13-7)16-10(11)15-8/h2,6H,1,3-5H2,(H4,11,12,13,14,15,16).
What are the key properties of 6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine?
6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine has a molecular weight of 250.33 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 104623515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).