4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide

C13H12N6OS — CID 63357462

IUPAC4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide
SMILESCNC(=O)c1ccc(N)c(Sc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H12N6OS/c1-15-12(20)7-2-3-8(14)9(4-7)21-13-10-11(17-5-16-10)18-6-19-13/h2-6H,14H2,1H3,(H,15,20)(H,16,17,18,19)
InChIKeyBMBHOBMIQFDXFA-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.45
Rot. Bonds3

About 4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide

4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide (PubChem CID 63357462) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide.

Molecular Properties

Compound Name4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide
PubChem CID63357462
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide
SMILESCNC(=O)c1ccc(N)c(Sc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H12N6OS/c1-15-12(20)7-2-3-8(14)9(4-7)21-13-10-11(17-5-16-10)18-6-19-13/h2-6H,14H2,1H3,(H,15,20)(H,16,17,18,19)
InChIKeyBMBHOBMIQFDXFA-UHFFFAOYSA-N
XLogP1.45
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.45
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

4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide
CID 63697796
5-amino-6-(7H-purin-6-ylsulfanyl)pyridine-2-carboxamide
CID 114409591
4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
CID 62588886
4-amino-N-methyl-3-(1-methylimidazol-2-yl)sulfanylbenzamide
CID 63357331
4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 63357592
4-amino-N-methyl-3-(1,3-thiazol-2-ylsulfanyl)benzamide
CID 63357334
5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline
CID 63600025
1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
CID 82954356
3-bromo-4-(7H-purin-6-ylsulfanyl)aniline
CID 62253599
4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide
CID 107785632
N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine
CID 115995838
4-amino-3-(4-methoxyphenyl)sulfanyl-N-methylbenzamide
CID 63357504

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide?
The IUPAC name of 4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide (CID 63357462) is 4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide.
What is the SMILES notation for 4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide?
The canonical SMILES for 4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide is CNC(=O)c1ccc(N)c(Sc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide?
The InChIKey is BMBHOBMIQFDXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS/c1-15-12(20)7-2-3-8(14)9(4-7)21-13-10-11(17-5-16-10)18-6-19-13/h2-6H,14H2,1H3,(H,15,20)(H,16,17,18,19).
What are the key properties of 4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide?
4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide has a molecular weight of 300.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide is sourced from PubChem (CID 63357462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).