2-amino-5-(7H-purin-6-ylsulfanyl)benzamide

C12H10N6OS — CID 62255044

IUPAC2-amino-5-(7H-purin-6-ylsulfanyl)benzamide
SMILESNC(=O)c1cc(Sc2ncnc3nc[nH]c23)ccc1N
InChIInChI=1S/C12H10N6OS/c13-8-2-1-6(3-7(8)10(14)19)20-12-9-11(16-4-15-9)17-5-18-12/h1-5H,13H2,(H2,14,19)(H,15,16,17,18)
InChIKeyOOLPBGYLOXXVOV-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.19
Rot. Bonds3

About 2-amino-5-(7H-purin-6-ylsulfanyl)benzamide

2-amino-5-(7H-purin-6-ylsulfanyl)benzamide (PubChem CID 62255044) has the molecular formula C12H10N6OS and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-amino-5-(7H-purin-6-ylsulfanyl)benzamide.

Molecular Properties

Compound Name2-amino-5-(7H-purin-6-ylsulfanyl)benzamide
PubChem CID62255044
Molecular FormulaC12H10N6OS
Molecular Weight286.32 g/mol
Exact Mass286.06
IUPAC Name2-amino-5-(7H-purin-6-ylsulfanyl)benzamide
SMILESNC(=O)c1cc(Sc2ncnc3nc[nH]c23)ccc1N
InChIInChI=1S/C12H10N6OS/c13-8-2-1-6(3-7(8)10(14)19)20-12-9-11(16-4-15-9)17-5-18-12/h1-5H,13H2,(H2,14,19)(H,15,16,17,18)
InChIKeyOOLPBGYLOXXVOV-UHFFFAOYSA-N
XLogP1.19
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-6-(7H-purin-6-ylsulfanyl)pyridine-2-carboxamide
CID 114409591
4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide
CID 63357462
6-(3-chlorophenyl)sulfanyl-7H-purine
CID 514793
5-(7H-purin-6-ylsulfanyl)pyridine-2-carboximidamide
CID 115490148
3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide
CID 62254841
(1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 78951419
3-bromo-4-(7H-purin-6-ylsulfanyl)aniline
CID 62253599
4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
CID 62588886
6-(4-propan-2-yloxyphenyl)sulfanyl-7H-purine
CID 140979996
2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid
CID 114888782
[3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine
CID 80925091
(1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine
CID 103938174

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(7H-purin-6-ylsulfanyl)benzamide?
The IUPAC name of 2-amino-5-(7H-purin-6-ylsulfanyl)benzamide (CID 62255044) is 2-amino-5-(7H-purin-6-ylsulfanyl)benzamide.
What is the SMILES notation for 2-amino-5-(7H-purin-6-ylsulfanyl)benzamide?
The canonical SMILES for 2-amino-5-(7H-purin-6-ylsulfanyl)benzamide is NC(=O)c1cc(Sc2ncnc3nc[nH]c23)ccc1N.
What is the InChIKey of 2-amino-5-(7H-purin-6-ylsulfanyl)benzamide?
The InChIKey is OOLPBGYLOXXVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6OS/c13-8-2-1-6(3-7(8)10(14)19)20-12-9-11(16-4-15-9)17-5-18-12/h1-5H,13H2,(H2,14,19)(H,15,16,17,18).
What are the key properties of 2-amino-5-(7H-purin-6-ylsulfanyl)benzamide?
2-amino-5-(7H-purin-6-ylsulfanyl)benzamide has a molecular weight of 286.32 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(7H-purin-6-ylsulfanyl)benzamide is sourced from PubChem (CID 62255044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).