[5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate

C11H8N6O2S — CID 121224481

IUPAC[5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate
SMILESN#CSc1nc(NNc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H8N6O2S/c12-7-20-10-9(17(18)19)6-13-11(14-10)16-15-8-4-2-1-3-5-8/h1-6,15H,(H,13,14,16)
InChIKeyBUECDOSOBUOJEH-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.40
Rot. Bonds5

About [5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate

[5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate (PubChem CID 121224481) has the molecular formula C11H8N6O2S and a molecular weight of 288.29 g/mol. Its IUPAC name is [5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate
PubChem CID121224481
Molecular FormulaC11H8N6O2S
Molecular Weight288.29 g/mol
Exact Mass288.04
IUPAC Name[5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate
SMILESN#CSc1nc(NNc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H8N6O2S/c12-7-20-10-9(17(18)19)6-13-11(14-10)16-15-8-4-2-1-3-5-8/h1-6,15H,(H,13,14,16)
InChIKeyBUECDOSOBUOJEH-UHFFFAOYSA-N
XLogP2.40
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate
CID 21080669
3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid
CID 21080657
tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate
CID 59704958
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine
CID 121013586
N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine
CID 114044822
1-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]-2-phenylhydrazine
CID 22526624
2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
CID 133346872
1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate
CID 158470279
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23489047
5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine
CID 80884370

Frequently Asked Questions

What is the IUPAC name of [5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate?
The IUPAC name of [5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate (CID 121224481) is [5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate?
The canonical SMILES for [5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate is N#CSc1nc(NNc2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of [5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate?
The InChIKey is BUECDOSOBUOJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O2S/c12-7-20-10-9(17(18)19)6-13-11(14-10)16-15-8-4-2-1-3-5-8/h1-6,15H,(H,13,14,16).
What are the key properties of [5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate?
[5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate has a molecular weight of 288.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 121224481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).