2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline

C12H10N6O2S — CID 107352701

IUPAC2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline
SMILESNc1c(CSc2ncnc3nc[nH]c23)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O2S/c13-9-7(2-1-3-8(9)18(19)20)4-21-12-10-11(15-5-14-10)16-6-17-12/h1-3,5-6H,4,13H2,(H,14,15,16,17)
InChIKeyWZYKKVAXOIQRAJ-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.14
Rot. Bonds4

About 2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline

2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline (PubChem CID 107352701) has the molecular formula C12H10N6O2S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline
PubChem CID107352701
Molecular FormulaC12H10N6O2S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline
SMILESNc1c(CSc2ncnc3nc[nH]c23)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O2S/c13-9-7(2-1-3-8(9)18(19)20)4-21-12-10-11(15-5-14-10)16-6-17-12/h1-3,5-6H,4,13H2,(H,14,15,16,17)
InChIKeyWZYKKVAXOIQRAJ-UHFFFAOYSA-N
XLogP2.14
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 104825757
6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine
CID 62253596
2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile
CID 103886710
2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline
CID 62497271
4-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
CID 79582600
3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
CID 63746301
N-methyl-3-(7H-purin-6-ylsulfanylmethyl)pyridin-2-amine
CID 62469468
3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide
CID 62254841
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
[3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol
CID 63835316
6-(pyridazin-3-ylmethylsulfanyl)-7H-purine
CID 171816697
3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol
CID 107352827

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline?
The IUPAC name of 2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline (CID 107352701) is 2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline.
What is the SMILES notation for 2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline?
The canonical SMILES for 2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline is Nc1c(CSc2ncnc3nc[nH]c23)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline?
The InChIKey is WZYKKVAXOIQRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2S/c13-9-7(2-1-3-8(9)18(19)20)4-21-12-10-11(15-5-14-10)16-6-17-12/h1-3,5-6H,4,13H2,(H,14,15,16,17).
What are the key properties of 2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline?
2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline has a molecular weight of 302.32 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline is sourced from PubChem (CID 107352701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).