6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione

C13H13N5O2S — CID 86663302

IUPAC6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione
SMILESCOc1cccc(CNc2nc(=S)[nH]c3nc[nH]c23)c1O
InChIInChI=1S/C13H13N5O2S/c1-20-8-4-2-3-7(10(8)19)5-14-11-9-12(16-6-15-9)18-13(21)17-11/h2-4,6,19H,5H2,1H3,(H3,14,15,16,17,18,21)
InChIKeyFDTINRUDDTYOGJ-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.34
Rot. Bonds4

About 6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione

6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione (PubChem CID 86663302) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione.

Molecular Properties

Compound Name6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione
PubChem CID86663302
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione
SMILESCOc1cccc(CNc2nc(=S)[nH]c3nc[nH]c23)c1O
InChIInChI=1S/C13H13N5O2S/c1-20-8-4-2-3-7(10(8)19)5-14-11-9-12(16-6-15-9)18-13(21)17-11/h2-4,6,19H,5H2,1H3,(H3,14,15,16,17,18,21)
InChIKeyFDTINRUDDTYOGJ-UHFFFAOYSA-N
XLogP2.34
TPSA98.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-6-methoxyphenol
CID 133469932
2-[[[3-(hydroxymethyl)quinolin-2-yl]amino]methyl]-6-methoxyphenol
CID 133448200
2-[[(3,5-dibromo-2-pyridinyl)amino]methyl]-6-methoxyphenol
CID 662389
2-[[[6-(dimethylamino)-3-pyridinyl]amino]methyl]-6-methoxyphenol
CID 43690589
3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123171522
2-methoxy-6-[[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenol
CID 133448186
2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol
CID 6950881
2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9149034
4-methoxy-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69243109
2-methoxy-6-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 83310077
2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol
CID 71579158
N,N'-bis[(2-hydroxy-3-methoxyphenyl)methyl]oxamide
CID 139206905

Frequently Asked Questions

What is the IUPAC name of 6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione?
The IUPAC name of 6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione (CID 86663302) is 6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione.
What is the SMILES notation for 6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione?
The canonical SMILES for 6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione is COc1cccc(CNc2nc(=S)[nH]c3nc[nH]c23)c1O.
What is the InChIKey of 6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione?
The InChIKey is FDTINRUDDTYOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-20-8-4-2-3-7(10(8)19)5-14-11-9-12(16-6-15-9)18-13(21)17-11/h2-4,6,19H,5H2,1H3,(H3,14,15,16,17,18,21).
What are the key properties of 6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione?
6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione has a molecular weight of 303.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione is sourced from PubChem (CID 86663302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).