3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide

C13H12N6OS — CID 62254841

IUPAC3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide
SMILESNC(=O)c1ccc(CSc2ncnc3nc[nH]c23)c(N)c1
InChIInChI=1S/C13H12N6OS/c14-9-3-7(11(15)20)1-2-8(9)4-21-13-10-12(17-5-16-10)18-6-19-13/h1-3,5-6H,4,14H2,(H2,15,20)(H,16,17,18,19)
InChIKeyUIDWTSOECGFLHF-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.33
Rot. Bonds4

About 3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide

3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide (PubChem CID 62254841) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide
PubChem CID62254841
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide
SMILESNC(=O)c1ccc(CSc2ncnc3nc[nH]c23)c(N)c1
InChIInChI=1S/C13H12N6OS/c14-9-3-7(11(15)20)1-2-8(9)4-21-13-10-12(17-5-16-10)18-6-19-13/h1-3,5-6H,4,14H2,(H2,15,20)(H,16,17,18,19)
InChIKeyUIDWTSOECGFLHF-UHFFFAOYSA-N
XLogP1.33
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.33
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-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
CID 79582600
2-amino-5-(7H-purin-6-ylsulfanyl)benzamide
CID 62255044
2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline
CID 107352701
5-amino-6-(7H-purin-6-ylsulfanyl)pyridine-2-carboxamide
CID 114409591
1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 680874
1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62253611
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
CID 63746301
N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
CID 980154
4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide
CID 63357462
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165
benzamide;7H-purin-6-amine
CID 66705736

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
The IUPAC name of 3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide (CID 62254841) is 3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide.
What is the SMILES notation for 3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
The canonical SMILES for 3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide is NC(=O)c1ccc(CSc2ncnc3nc[nH]c23)c(N)c1.
What is the InChIKey of 3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
The InChIKey is UIDWTSOECGFLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS/c14-9-3-7(11(15)20)1-2-8(9)4-21-13-10-12(17-5-16-10)18-6-19-13/h1-3,5-6H,4,14H2,(H2,15,20)(H,16,17,18,19).
What are the key properties of 3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide has a molecular weight of 300.35 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 62254841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).