[6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate

C10H13N5O2S — CID 142762713

IUPAC[6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
SMILESCCN(CC)c1nc(C)nc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O2S/c1-4-14(5-2)9-8(15(16)17)10(18-6-11)13-7(3)12-9/h4-5H2,1-3H3
InChIKeyZLEQSSNSSSEXTC-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.11
Rot. Bonds5

About [6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate

[6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 142762713) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is [6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID142762713
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name[6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
SMILESCCN(CC)c1nc(C)nc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O2S/c1-4-14(5-2)9-8(15(16)17)10(18-6-11)13-7(3)12-9/h4-5H2,1-3H3
InChIKeyZLEQSSNSSSEXTC-UHFFFAOYSA-N
XLogP2.11
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.11
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-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate (CID 142762713) is [6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate is CCN(CC)c1nc(C)nc(SC#N)c1[N+](=O)[O-].
What is the InChIKey of [6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is ZLEQSSNSSSEXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-4-14(5-2)9-8(15(16)17)10(18-6-11)13-7(3)12-9/h4-5H2,1-3H3.
What are the key properties of [6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
[6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 267.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 142762713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).