2-(7H-purin-6-ylamino)cyclohexane-1-thiol

C11H15N5S — CID 518195

IUPAC2-(7H-purin-6-ylamino)cyclohexane-1-thiol
SMILESSC1CCCCC1Nc1ncnc2nc[nH]c12
InChIInChI=1S/C11H15N5S/c17-8-4-2-1-3-7(8)16-11-9-10(13-5-12-9)14-6-15-11/h5-8,17H,1-4H2,(H2,12,13,14,15,16)
InChIKeyZVAVMISWWCGDGA-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.01
Rot. Bonds2

About 2-(7H-purin-6-ylamino)cyclohexane-1-thiol

2-(7H-purin-6-ylamino)cyclohexane-1-thiol (PubChem CID 518195) has the molecular formula C11H15N5S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(7H-purin-6-ylamino)cyclohexane-1-thiol.

Molecular Properties

Compound Name2-(7H-purin-6-ylamino)cyclohexane-1-thiol
PubChem CID518195
Molecular FormulaC11H15N5S
Molecular Weight249.34 g/mol
Exact Mass249.10
IUPAC Name2-(7H-purin-6-ylamino)cyclohexane-1-thiol
SMILESSC1CCCCC1Nc1ncnc2nc[nH]c12
InChIInChI=1S/C11H15N5S/c17-8-4-2-1-3-7(8)16-11-9-10(13-5-12-9)14-6-15-11/h5-8,17H,1-4H2,(H2,12,13,14,15,16)
InChIKeyZVAVMISWWCGDGA-UHFFFAOYSA-N
XLogP2.01
TPSA66.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-methylcyclopropyl]-7H-purin-6-amine
CID 131020883
N-[(3S)-azepan-3-yl]-7H-purin-6-amine
CID 167844435
N-piperidin-4-yl-7H-purin-6-amine
CID 24689570
N-(2-cyclopropyloxolan-3-yl)-7H-purin-6-amine
CID 103863975
(3S)-3-(7H-purin-6-ylamino)azepan-2-one
CID 95288271
N-(8-azabicyclo[3.2.1]octan-3-yl)-7H-purin-6-amine
CID 61233310
N-[(3S)-pyrrolidin-3-yl]-7H-purin-6-amine
CID 140997133
N-(2,2-dimethylcyclopropyl)-7H-purin-6-amine
CID 61223491
N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 78990142
N-(7H-purin-6-yl)hydroxylamine
CID 21876
2-N-(7H-purin-6-yl)spiro[3.3]heptane-2,6-diamine
CID 167769299
N-(1-methylsulfonylpiperidin-3-yl)-7H-purin-6-amine
CID 47406251

Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-6-ylamino)cyclohexane-1-thiol?
The IUPAC name of 2-(7H-purin-6-ylamino)cyclohexane-1-thiol (CID 518195) is 2-(7H-purin-6-ylamino)cyclohexane-1-thiol.
What is the SMILES notation for 2-(7H-purin-6-ylamino)cyclohexane-1-thiol?
The canonical SMILES for 2-(7H-purin-6-ylamino)cyclohexane-1-thiol is SC1CCCCC1Nc1ncnc2nc[nH]c12.
What is the InChIKey of 2-(7H-purin-6-ylamino)cyclohexane-1-thiol?
The InChIKey is ZVAVMISWWCGDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S/c17-8-4-2-1-3-7(8)16-11-9-10(13-5-12-9)14-6-15-11/h5-8,17H,1-4H2,(H2,12,13,14,15,16).
What are the key properties of 2-(7H-purin-6-ylamino)cyclohexane-1-thiol?
2-(7H-purin-6-ylamino)cyclohexane-1-thiol has a molecular weight of 249.34 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-6-ylamino)cyclohexane-1-thiol is sourced from PubChem (CID 518195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).