ethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate

C14H22N4O2S — CID 82457242

IUPACethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(=S)nc(CC)[nH]2)CC1
InChIInChI=1S/C14H22N4O2S/c1-3-11-16-12(9-13(21)17-11)15-10-5-7-18(8-6-10)14(19)20-4-2/h9-10H,3-8H2,1-2H3,(H2,15,16,17,21)
InChIKeyAGPSAHBMCZBWDO-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.73
Rot. Bonds4

About ethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate

ethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate (PubChem CID 82457242) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate
PubChem CID82457242
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Nameethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(=S)nc(CC)[nH]2)CC1
InChIInChI=1S/C14H22N4O2S/c1-3-11-16-12(9-13(21)17-11)15-10-5-7-18(8-6-10)14(19)20-4-2/h9-10H,3-8H2,1-2H3,(H2,15,16,17,21)
InChIKeyAGPSAHBMCZBWDO-UHFFFAOYSA-N
XLogP2.73
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate (CID 82457242) is ethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cc(=S)nc(CC)[nH]2)CC1.
What is the InChIKey of ethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate?
The InChIKey is AGPSAHBMCZBWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-3-11-16-12(9-13(21)17-11)15-10-5-7-18(8-6-10)14(19)20-4-2/h9-10H,3-8H2,1-2H3,(H2,15,16,17,21).
What are the key properties of ethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate?
ethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 82457242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).