[6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate

C10H11N5O2S — CID 162668353

IUPAC[6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate
SMILESN#CSc1ncnc(NC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O2S/c11-5-18-10-8(15(16)17)9(12-6-13-10)14-7-3-1-2-4-7/h6-7H,1-4H2,(H,12,13,14)
InChIKeyVDCWXPBUTLVAAH-UHFFFAOYSA-N
MW265.30 g/mol
LogP2.31
Rot. Bonds4

About [6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate

[6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 162668353) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is [6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID162668353
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Name[6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate
SMILESN#CSc1ncnc(NC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O2S/c11-5-18-10-8(15(16)17)9(12-6-13-10)14-7-3-1-2-4-7/h6-7H,1-4H2,(H,12,13,14)
InChIKeyVDCWXPBUTLVAAH-UHFFFAOYSA-N
XLogP2.31
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.31
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'}

Analyze [6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine
CID 6604928
[6-(Diethylamino)-5-nitropyrimidin-4-yl] thiocyanate
CID 142762708
[5-Nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate
CID 142762718
[2-Methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate
CID 162654983
Antifungal Cpd 94
CID 162667995
6-(3,5-Dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl thiocyanate
CID 23849789
6-(Dimethylamino)-5-nitro-4-pyrimidinyl thiocyanate
CID 29950070
[2-Methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate
CID 142762704
[6-(2-Methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate
CID 142762716
(5-Nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate
CID 162371690
6-(1-Azocanyl)-5-nitro-4-pyrimidinyl thiocyanate
CID 8178059
[6-(3-Methylbutan-2-ylamino)-5-nitropyrimidin-4-yl] thiocyanate
CID 162644734

Frequently Asked Questions

What is the IUPAC name of [6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate (CID 162668353) is [6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate is N#CSc1ncnc(NC2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of [6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is VDCWXPBUTLVAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c11-5-18-10-8(15(16)17)9(12-6-13-10)14-7-3-1-2-4-7/h6-7H,1-4H2,(H,12,13,14).
What are the key properties of [6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate?
[6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 265.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 162668353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).