ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate

C13H20N4O2S — CID 133203168

IUPACethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=S)NC(C)CC)nc1C
InChIInChI=1S/C13H20N4O2S/c1-5-8(3)15-13(20)17-12-14-7-10(9(4)16-12)11(18)19-6-2/h7-8H,5-6H2,1-4H3,(H2,14,15,16,17,20)
InChIKeyJMPKUSPZPYMIGE-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.05
Rot. Bonds5

About ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate

ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate (PubChem CID 133203168) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate
PubChem CID133203168
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Nameethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=S)NC(C)CC)nc1C
InChIInChI=1S/C13H20N4O2S/c1-5-8(3)15-13(20)17-12-14-7-10(9(4)16-12)11(18)19-6-2/h7-8H,5-6H2,1-4H3,(H2,14,15,16,17,20)
InChIKeyJMPKUSPZPYMIGE-UHFFFAOYSA-N
XLogP2.05
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.05
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-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate
CID 100564809
ethyl 4-methyl-2-(3-methylpentan-2-ylamino)pyrimidine-5-carboxylate
CID 83179670
ethyl 2-(2-ethylbutylamino)-4-methylpyrimidine-5-carboxylate
CID 115967543
ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate
CID 100564365
ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate
CID 10802926
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 2-[(1-methoxy-3-methylbutan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83179837
1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea
CID 133203103
ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate
CID 83182064
ethyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178152
ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178579
ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate
CID 115967587

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate (CID 133203168) is ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC(=S)NC(C)CC)nc1C.
What is the InChIKey of ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate?
The InChIKey is JMPKUSPZPYMIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-5-8(3)15-13(20)17-12-14-7-10(9(4)16-12)11(18)19-6-2/h7-8H,5-6H2,1-4H3,(H2,14,15,16,17,20).
What are the key properties of ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate?
ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate has a molecular weight of 296.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 133203168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).