6-(thionin-2-yl)-6,7-dihydro-3H-purine

C13H12N4S — CID 175231126

IUPAC6-(thionin-2-yl)-6,7-dihydro-3H-purine
SMILESC1=NC(c2cccccccs2)c2[nH]cnc2N1
InChIInChI=1S/C13H12N4S/c1-2-4-6-10(18-7-5-3-1)11-12-13(16-8-14-11)17-9-15-12/h1-9,11H,(H,14,16)(H,15,17)/b3-1-,4-2-,7-5-,10-6-
InChIKeyDXIVGWUGLJQHOF-AMXHOLOFSA-N
MW256.33 g/mol
LogP3.14
Rot. Bonds1

About 6-(thionin-2-yl)-6,7-dihydro-3H-purine

6-(thionin-2-yl)-6,7-dihydro-3H-purine (PubChem CID 175231126) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-(thionin-2-yl)-6,7-dihydro-3H-purine.

Molecular Properties

Compound Name6-(thionin-2-yl)-6,7-dihydro-3H-purine
PubChem CID175231126
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name6-(thionin-2-yl)-6,7-dihydro-3H-purine
SMILESC1=NC(c2cccccccs2)c2[nH]cnc2N1
InChIInChI=1S/C13H12N4S/c1-2-4-6-10(18-7-5-3-1)11-12-13(16-8-14-11)17-9-15-12/h1-9,11H,(H,14,16)(H,15,17)/b3-1-,4-2-,7-5-,10-6-
InChIKeyDXIVGWUGLJQHOF-AMXHOLOFSA-N
XLogP3.14
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,6S)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 135906751
(4R,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 135906753
6-chloro-6,7-dihydro-3H-purine
CID 45120637
4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine
CID 22414412
(4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate
CID 135906754
(5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 703449
5-cyclohexyl-4-phenyl-1H-imidazole
CID 148619969
(2S)-2-thiophen-2-ylaziridine
CID 55263035
(3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 96621498
5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 55271321
3-phenyl-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole
CID 4738375
(7R)-5-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 700217

Frequently Asked Questions

What is the IUPAC name of 6-(thionin-2-yl)-6,7-dihydro-3H-purine?
The IUPAC name of 6-(thionin-2-yl)-6,7-dihydro-3H-purine (CID 175231126) is 6-(thionin-2-yl)-6,7-dihydro-3H-purine.
What is the SMILES notation for 6-(thionin-2-yl)-6,7-dihydro-3H-purine?
The canonical SMILES for 6-(thionin-2-yl)-6,7-dihydro-3H-purine is C1=NC(c2cccccccs2)c2[nH]cnc2N1.
What is the InChIKey of 6-(thionin-2-yl)-6,7-dihydro-3H-purine?
The InChIKey is DXIVGWUGLJQHOF-AMXHOLOFSA-N. The full InChI is InChI=1S/C13H12N4S/c1-2-4-6-10(18-7-5-3-1)11-12-13(16-8-14-11)17-9-15-12/h1-9,11H,(H,14,16)(H,15,17)/b3-1-,4-2-,7-5-,10-6-.
What are the key properties of 6-(thionin-2-yl)-6,7-dihydro-3H-purine?
6-(thionin-2-yl)-6,7-dihydro-3H-purine has a molecular weight of 256.33 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(thionin-2-yl)-6,7-dihydro-3H-purine is sourced from PubChem (CID 175231126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).