[6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate

C14H11N5O2S — CID 162649745

IUPAC[6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate
SMILESCNc1nc(/C=C/c2ccccc2)nc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N5O2S/c1-16-13-12(19(20)21)14(22-9-15)18-11(17-13)8-7-10-5-3-2-4-6-10/h2-8H,1H3,(H,16,17,18)/b8-7+
InChIKeyLLKSTPFVILEZIH-BQYQJAHWSA-N
MW313.34 g/mol
LogP3.17
Rot. Bonds5

About [6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate

[6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate (PubChem CID 162649745) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is [6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate
PubChem CID162649745
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name[6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate
SMILESCNc1nc(/C=C/c2ccccc2)nc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N5O2S/c1-16-13-12(19(20)21)14(22-9-15)18-11(17-13)8-7-10-5-3-2-4-6-10/h2-8H,1H3,(H,16,17,18)/b8-7+
InChIKeyLLKSTPFVILEZIH-BQYQJAHWSA-N
XLogP3.17
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
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-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate (CID 162649745) is [6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate is CNc1nc(/C=C/c2ccccc2)nc(SC#N)c1[N+](=O)[O-].
What is the InChIKey of [6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate?
The InChIKey is LLKSTPFVILEZIH-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H11N5O2S/c1-16-13-12(19(20)21)14(22-9-15)18-11(17-13)8-7-10-5-3-2-4-6-10/h2-8H,1H3,(H,16,17,18)/b8-7+.
What are the key properties of [6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate?
[6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate has a molecular weight of 313.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 162649745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).