[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate

C13H11N5O2S — CID 142762710

IUPAC[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate
SMILESCN(Cc1ccccc1)c1ncnc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O2S/c1-17(7-10-5-3-2-4-6-10)12-11(18(19)20)13(21-8-14)16-9-15-12/h2-6,9H,7H2,1H3
InChIKeyRRHPRBGMCLBPJC-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.59
Rot. Bonds5

About [6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate

[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 142762710) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is [6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID142762710
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate
SMILESCN(Cc1ccccc1)c1ncnc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O2S/c1-17(7-10-5-3-2-4-6-10)12-11(18(19)20)13(21-8-14)16-9-15-12/h2-6,9H,7H2,1H3
InChIKeyRRHPRBGMCLBPJC-UHFFFAOYSA-N
XLogP2.59
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate (CID 142762710) is [6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate is CN(Cc1ccccc1)c1ncnc(SC#N)c1[N+](=O)[O-].
What is the InChIKey of [6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is RRHPRBGMCLBPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c1-17(7-10-5-3-2-4-6-10)12-11(18(19)20)13(21-8-14)16-9-15-12/h2-6,9H,7H2,1H3.
What are the key properties of [6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate?
[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 301.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 142762710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).