ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate

C14H20N4O2S — CID 107546692

IUPACethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C14H20N4O2S/c1-3-20-13(19)11-6-4-5-7-18(11)14-16-9(2)8-10(17-14)12(15)21/h8,11H,3-7H2,1-2H3,(H2,15,21)
InChIKeyCIDNRABHWFDYGD-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.34
Rot. Bonds4

About ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate

ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate (PubChem CID 107546692) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate
PubChem CID107546692
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Nameethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C14H20N4O2S/c1-3-20-13(19)11-6-4-5-7-18(11)14-16-9(2)8-10(17-14)12(15)21/h8,11H,3-7H2,1-2H3,(H2,15,21)
InChIKeyCIDNRABHWFDYGD-UHFFFAOYSA-N
XLogP1.34
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate (CID 107546692) is ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1c1nc(C)cc(C(N)=S)n1.
What is the InChIKey of ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate?
The InChIKey is CIDNRABHWFDYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-3-20-13(19)11-6-4-5-7-18(11)14-16-9(2)8-10(17-14)12(15)21/h8,11H,3-7H2,1-2H3,(H2,15,21).
What are the key properties of ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate?
ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate has a molecular weight of 308.41 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate is sourced from PubChem (CID 107546692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).