but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate

C18H24F3N7O6S — CID 173403205

About but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate

but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate (PubChem CID 173403205) has the molecular formula C18H24F3N7O6S and a molecular weight of 523.49 g/mol. Its IUPAC name is but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate.

Molecular Properties

• Compound Name: but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate
• PubChem CID: 173403205
• Molecular Formula: C18H24F3N7O6S
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.15
• IUPAC Name: but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate
• SMILES: COC(=O)NC(=S)NCCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C14H20F3N7O2S.C4H4O4/c1-26-13(25)24-12(27)20-6-3-2-4-9-19-7-5-10(22-9)23-11(18)21-8-14(15,16)17;5-3(6)1-2-4(7)8/h5,7H,2-4,6,8H2,1H3,(H2,20,24,25,27)(H3,18,19,21,22,23);1-2H,(H,5,6)(H,7,8)
• InChIKey: OGXSMVGFLRTBEG-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 201.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate?

The IUPAC name of but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate (CID 173403205) is but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate.

What is the SMILES notation for but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate?

The canonical SMILES for but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate is COC(=O)NC(=S)NCCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate?

The InChIKey is OGXSMVGFLRTBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N7O2S.C4H4O4/c1-26-13(25)24-12(27)20-6-3-2-4-9-19-7-5-10(22-9)23-11(18)21-8-14(15,16)17;5-3(6)1-2-4(7)8/h5,7H,2-4,6,8H2,1H3,(H2,20,24,25,27)(H3,18,19,21,22,23);1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate?

but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate has a molecular weight of 523.49 g/mol, XLogP of 1.03, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate is sourced from PubChem (CID 173403205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).