N-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide

C14H20N4OS — CID 848043

IUPACN-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NN=C1CCCCCCC1
InChIInChI=1S/C14H20N4OS/c19-13(11-20-14-15-9-6-10-16-14)18-17-12-7-4-2-1-3-5-8-12/h6,9-10H,1-5,7-8,11H2,(H,18,19)
InChIKeyWSTPOMWOBJMMBD-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.79
Rot. Bonds4

About N-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide

N-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 848043) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is N-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID848043
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC NameN-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NN=C1CCCCCCC1
InChIInChI=1S/C14H20N4OS/c19-13(11-20-14-15-9-6-10-16-14)18-17-12-7-4-2-1-3-5-8-12/h6,9-10H,1-5,7-8,11H2,(H,18,19)
InChIKeyWSTPOMWOBJMMBD-UHFFFAOYSA-N
XLogP2.79
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide (CID 848043) is N-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)NN=C1CCCCCCC1.
What is the InChIKey of N-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is WSTPOMWOBJMMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c19-13(11-20-14-15-9-6-10-16-14)18-17-12-7-4-2-1-3-5-8-12/h6,9-10H,1-5,7-8,11H2,(H,18,19).
What are the key properties of N-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide?
N-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 292.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclooctylideneamino)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 848043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).