6-(3-methoxyanilino)-1,7-dihydropurine-2-thione

C12H11N5OS — CID 25169486

IUPAC6-(3-methoxyanilino)-1,7-dihydropurine-2-thione
SMILESCOc1cccc(Nc2[nH]c(=S)nc3nc[nH]c23)c1
InChIInChI=1S/C12H11N5OS/c1-18-8-4-2-3-7(5-8)15-11-9-10(14-6-13-9)16-12(19)17-11/h2-6H,1H3,(H3,13,14,15,16,17,19)
InChIKeyZWRHIFVOGHTHBY-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.77
Rot. Bonds3

About 6-(3-methoxyanilino)-1,7-dihydropurine-2-thione

6-(3-methoxyanilino)-1,7-dihydropurine-2-thione (PubChem CID 25169486) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 6-(3-methoxyanilino)-1,7-dihydropurine-2-thione.

Molecular Properties

Compound Name6-(3-methoxyanilino)-1,7-dihydropurine-2-thione
PubChem CID25169486
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name6-(3-methoxyanilino)-1,7-dihydropurine-2-thione
SMILESCOc1cccc(Nc2[nH]c(=S)nc3nc[nH]c23)c1
InChIInChI=1S/C12H11N5OS/c1-18-8-4-2-3-7(5-8)15-11-9-10(14-6-13-9)16-12(19)17-11/h2-6H,1H3,(H3,13,14,15,16,17,19)
InChIKeyZWRHIFVOGHTHBY-UHFFFAOYSA-N
XLogP2.77
TPSA78.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-methoxyphenyl)-7H-purine-2,6-diamine
CID 69033546
N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine
CID 25169481
5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione
CID 23412255
2-(3-methoxyanilino)-1H-pyrimidin-6-one
CID 716132
6-N-(3-ethoxyphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784398
N-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide
CID 110683979
1-N,2-N-bis(3-methoxyphenyl)benzene-1,2-diamine
CID 19351985
6-methoxy-N-(3-methoxyphenyl)-1H-benzimidazol-2-amine
CID 82562561
N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-7H-purin-6-amine
CID 108778059
2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine
CID 104787098
6-chloro-4-N-(3-methoxyphenyl)pyrimidine-4,5-diamine
CID 11694491
N-(3-methoxyphenyl)-1H-indol-2-amine
CID 175140738

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyanilino)-1,7-dihydropurine-2-thione?
The IUPAC name of 6-(3-methoxyanilino)-1,7-dihydropurine-2-thione (CID 25169486) is 6-(3-methoxyanilino)-1,7-dihydropurine-2-thione.
What is the SMILES notation for 6-(3-methoxyanilino)-1,7-dihydropurine-2-thione?
The canonical SMILES for 6-(3-methoxyanilino)-1,7-dihydropurine-2-thione is COc1cccc(Nc2[nH]c(=S)nc3nc[nH]c23)c1.
What is the InChIKey of 6-(3-methoxyanilino)-1,7-dihydropurine-2-thione?
The InChIKey is ZWRHIFVOGHTHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-18-8-4-2-3-7(5-8)15-11-9-10(14-6-13-9)16-12(19)17-11/h2-6H,1H3,(H3,13,14,15,16,17,19).
What are the key properties of 6-(3-methoxyanilino)-1,7-dihydropurine-2-thione?
6-(3-methoxyanilino)-1,7-dihydropurine-2-thione has a molecular weight of 273.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyanilino)-1,7-dihydropurine-2-thione is sourced from PubChem (CID 25169486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).