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

C12H18N4O2S — CID 82457118

IUPACethyl 4-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(=S)nc[nH]2)CC1
InChIInChI=1S/C12H18N4O2S/c1-2-18-12(17)16-5-3-9(4-6-16)15-10-7-11(19)14-8-13-10/h7-9H,2-6H2,1H3,(H2,13,14,15,19)
InChIKeyIXCLNGDCUPNMRN-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.17
Rot. Bonds3

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

ethyl 4-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate (PubChem CID 82457118) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is ethyl 4-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate
PubChem CID82457118
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Nameethyl 4-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(=S)nc[nH]2)CC1
InChIInChI=1S/C12H18N4O2S/c1-2-18-12(17)16-5-3-9(4-6-16)15-10-7-11(19)14-8-13-10/h7-9H,2-6H2,1H3,(H2,13,14,15,19)
InChIKeyIXCLNGDCUPNMRN-UHFFFAOYSA-N
XLogP2.17
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.17
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-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate (CID 82457118) is ethyl 4-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cc(=S)nc[nH]2)CC1.
What is the InChIKey of ethyl 4-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate?
The InChIKey is IXCLNGDCUPNMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-2-18-12(17)16-5-3-9(4-6-16)15-10-7-11(19)14-8-13-10/h7-9H,2-6H2,1H3,(H2,13,14,15,19).
What are the key properties of ethyl 4-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate?
ethyl 4-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate has a molecular weight of 282.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 82457118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).