6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione

C12H9N7O2S — CID 10781619

IUPAC6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2[nH]c(=S)nc3nc[nH]c23)cc1
InChIInChI=1S/C12H9N7O2S/c20-19(21)8-3-1-7(2-4-8)5-15-18-11-9-10(14-6-13-9)16-12(22)17-11/h1-6H,(H3,13,14,16,17,18,22)/b15-5+
InChIKeyAQRSNCISXVEBED-PJQLUOCWSA-N
MW315.32 g/mol
LogP2.37
Rot. Bonds4

About 6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione

6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione (PubChem CID 10781619) has the molecular formula C12H9N7O2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione.

Molecular Properties

Compound Name6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione
PubChem CID10781619
Molecular FormulaC12H9N7O2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2[nH]c(=S)nc3nc[nH]c23)cc1
InChIInChI=1S/C12H9N7O2S/c20-19(21)8-3-1-7(2-4-8)5-15-18-11-9-10(14-6-13-9)16-12(22)17-11/h1-6H,(H3,13,14,16,17,18,22)/b15-5+
InChIKeyAQRSNCISXVEBED-PJQLUOCWSA-N
XLogP2.37
TPSA124.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one
CID 156757072
4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidine-2,4-dione
CID 3578212
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
5-nitro-N-[(4-nitrophenyl)methylideneamino]-1H-imidazole-4-carboxamide
CID 135539369
1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine
CID 3774421
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539
4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 7329457
2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697078
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione?
The IUPAC name of 6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione (CID 10781619) is 6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione.
What is the SMILES notation for 6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione?
The canonical SMILES for 6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione is O=[N+]([O-])c1ccc(/C=N/Nc2[nH]c(=S)nc3nc[nH]c23)cc1.
What is the InChIKey of 6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione?
The InChIKey is AQRSNCISXVEBED-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H9N7O2S/c20-19(21)8-3-1-7(2-4-8)5-15-18-11-9-10(14-6-13-9)16-12(22)17-11/h1-6H,(H3,13,14,16,17,18,22)/b15-5+.
What are the key properties of 6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione?
6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione has a molecular weight of 315.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione is sourced from PubChem (CID 10781619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).