[6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate

C12H13N5O2S — CID 162371685

IUPAC[6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate
SMILESN#CSc1ncnc(N2CC3CCCC3C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2S/c13-6-20-12-10(17(18)19)11(14-7-15-12)16-4-8-2-1-3-9(8)5-16/h7-9H,1-5H2
InChIKeySILAXTXCYICWBO-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.19
Rot. Bonds3

About [6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate

[6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 162371685) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is [6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID162371685
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name[6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate
SMILESN#CSc1ncnc(N2CC3CCCC3C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2S/c13-6-20-12-10(17(18)19)11(14-7-15-12)16-4-8-2-1-3-9(8)5-16/h7-9H,1-5H2
InChIKeySILAXTXCYICWBO-UHFFFAOYSA-N
XLogP2.19
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.19
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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Related Compounds

2-(6-chloro-5-nitropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62101518
1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489697
1-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489699
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane
CID 23488461
2-(3-aminopyrrolidin-1-yl)-3-nitropyridine-4-carbonitrile
CID 82813337
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
2-(6-chloro-5-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115561001
4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile
CID 80850134
[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 112627029
6-(azepan-1-yl)-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 23489844
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-aminopyridine-3-carbonitrile
CID 113335499
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049

Frequently Asked Questions

What is the IUPAC name of [6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate (CID 162371685) is [6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate is N#CSc1ncnc(N2CC3CCCC3C2)c1[N+](=O)[O-].
What is the InChIKey of [6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is SILAXTXCYICWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c13-6-20-12-10(17(18)19)11(14-7-15-12)16-4-8-2-1-3-9(8)5-16/h7-9H,1-5H2.
What are the key properties of [6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate?
[6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 291.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 162371685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).