[(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate

C23H27F2N3OS — CID 143509011

IUPAC[(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate
SMILESC=CN/C(=N/CCCc1ccc(F)c(F)c1)SC/C(C)=C/C1=C(/C=C\C)NC(=O)C1
InChIInChI=1S/C23H27F2N3OS/c1-4-7-21-18(14-22(29)28-21)12-16(3)15-30-23(26-5-2)27-11-6-8-17-9-10-19(24)20(25)13-17/h4-5,7,9-10,12-13H,2,6,8,11,14-15H2,1,3H3,(H,26,27)(H,28,29)/b7-4-,16-12+
InChIKeyWFUVXQOHWVCARP-XSBRNNJSSA-N
MW431.55 g/mol
LogP5.02
Rot. Bonds9

About [(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate

[(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate (PubChem CID 143509011) has the molecular formula C23H27F2N3OS and a molecular weight of 431.55 g/mol. Its IUPAC name is [(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate.

Molecular Properties

Compound Name[(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate
PubChem CID143509011
Molecular FormulaC23H27F2N3OS
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name[(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate
SMILESC=CN/C(=N/CCCc1ccc(F)c(F)c1)SC/C(C)=C/C1=C(/C=C\C)NC(=O)C1
InChIInChI=1S/C23H27F2N3OS/c1-4-7-21-18(14-22(29)28-21)12-16(3)15-30-23(26-5-2)27-11-6-8-17-9-10-19(24)20(25)13-17/h4-5,7,9-10,12-13H,2,6,8,11,14-15H2,1,3H3,(H,26,27)(H,28,29)/b7-4-,16-12+
InChIKeyWFUVXQOHWVCARP-XSBRNNJSSA-N
XLogP5.02
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate?
The IUPAC name of [(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate (CID 143509011) is [(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate.
What is the SMILES notation for [(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate?
The canonical SMILES for [(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate is C=CN/C(=N/CCCc1ccc(F)c(F)c1)SC/C(C)=C/C1=C(/C=C\C)NC(=O)C1.
What is the InChIKey of [(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate?
The InChIKey is WFUVXQOHWVCARP-XSBRNNJSSA-N. The full InChI is InChI=1S/C23H27F2N3OS/c1-4-7-21-18(14-22(29)28-21)12-16(3)15-30-23(26-5-2)27-11-6-8-17-9-10-19(24)20(25)13-17/h4-5,7,9-10,12-13H,2,6,8,11,14-15H2,1,3H3,(H,26,27)(H,28,29)/b7-4-,16-12+.
What are the key properties of [(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate?
[(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate has a molecular weight of 431.55 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-3-[2-oxo-5-[(Z)-prop-1-enyl]-1,3-dihydropyrrol-4-yl]prop-2-enyl] N'-[3-(3,4-difluorophenyl)propyl]-N-ethenylcarbamimidothioate is sourced from PubChem (CID 143509011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).