1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea

C21H20F4N4O2S — CID 139349516

IUPAC1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC(C)c1cc(N2Cc3c(cccc3C(F)(F)F)C2=O)ccc1F
InChIInChI=1S/C21H20F4N4O2S/c1-11(8-18(30)27-28-20(32)26-2)14-9-12(6-7-17(14)22)29-10-15-13(19(29)31)4-3-5-16(15)21(23,24)25/h3-7,9,11H,8,10H2,1-2H3,(H,27,30)(H2,26,28,32)
InChIKeyJTHZPUPUANEZLD-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.62
Rot. Bonds4

About 1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea

1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea (PubChem CID 139349516) has the molecular formula C21H20F4N4O2S and a molecular weight of 468.48 g/mol. Its IUPAC name is 1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea
PubChem CID139349516
Molecular FormulaC21H20F4N4O2S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC Name1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC(C)c1cc(N2Cc3c(cccc3C(F)(F)F)C2=O)ccc1F
InChIInChI=1S/C21H20F4N4O2S/c1-11(8-18(30)27-28-20(32)26-2)14-9-12(6-7-17(14)22)29-10-15-13(19(29)31)4-3-5-16(15)21(23,24)25/h3-7,9,11H,8,10H2,1-2H3,(H,27,30)(H2,26,28,32)
InChIKeyJTHZPUPUANEZLD-UHFFFAOYSA-N
XLogP3.62
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US10246457, Example 8
CID 145866047
2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide
CID 166635883
US12581252, Example I-1771
CID 166822809
US12581252, Example I-1769
CID 166822811
US12581252, Example I-1832
CID 166822821
US12581252, Example I-1818
CID 176618998
US12581252, Example I-1909
CID 176619101
US12581252, Example I-2248
CID 176619122
US12581252, Example I-2247
CID 176619231
US12581252, Example I-442
CID 176619418
US12581252, Example I-2322
CID 176619579
US12581252, Example I-1815
CID 176620304

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea?
The IUPAC name of 1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea (CID 139349516) is 1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea.
What is the SMILES notation for 1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea?
The canonical SMILES for 1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea is CNC(=S)NNC(=O)CC(C)c1cc(N2Cc3c(cccc3C(F)(F)F)C2=O)ccc1F.
What is the InChIKey of 1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea?
The InChIKey is JTHZPUPUANEZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2S/c1-11(8-18(30)27-28-20(32)26-2)14-9-12(6-7-17(14)22)29-10-15-13(19(29)31)4-3-5-16(15)21(23,24)25/h3-7,9,11H,8,10H2,1-2H3,(H,27,30)(H2,26,28,32).
What are the key properties of 1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea?
1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea has a molecular weight of 468.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea is sourced from PubChem (CID 139349516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).