ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate

C17H20N4O2S — CID 100564365

IUPACethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=S)NCCc2ccccc2)nc1C
InChIInChI=1S/C17H20N4O2S/c1-3-23-15(22)14-11-19-16(20-12(14)2)21-17(24)18-10-9-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H2,18,19,20,21,24)
InChIKeyOSBYQLMEEYPOJH-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.49
Rot. Bonds6

About ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate

ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate (PubChem CID 100564365) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate
PubChem CID100564365
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Nameethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=S)NCCc2ccccc2)nc1C
InChIInChI=1S/C17H20N4O2S/c1-3-23-15(22)14-11-19-16(20-12(14)2)21-17(24)18-10-9-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H2,18,19,20,21,24)
InChIKeyOSBYQLMEEYPOJH-UHFFFAOYSA-N
XLogP2.49
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate
CID 100571054
ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate
CID 133203168
3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372206
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate
CID 100564809
3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164613845
ethyl 4-methyl-2-[2-(6-oxo-1H-pyridin-3-yl)ethylamino]pyrimidine-5-carboxylate
CID 154763474
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 20855185
ethyl 4-methyl-2-[(6-methyl-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 83179210
ethyl 4-benzyl-2-hydrazinylpyrimidine-5-carboxylate
CID 21220622

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate (CID 100564365) is ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC(=S)NCCc2ccccc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate?
The InChIKey is OSBYQLMEEYPOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-3-23-15(22)14-11-19-16(20-12(14)2)21-17(24)18-10-9-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H2,18,19,20,21,24).
What are the key properties of ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate?
ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 100564365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).