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

C21H20BrF3N4O2S — CID 139350204

IUPAC1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC(C)c1cc(Br)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H20BrF3N4O2S/c1-11(6-18(30)27-28-20(32)26-2)12-7-13(22)9-14(8-12)29-10-16-15(19(29)31)4-3-5-17(16)21(23,24)25/h3-5,7-9,11H,6,10H2,1-2H3,(H,27,30)(H2,26,28,32)
InChIKeySFXDIGYOAUVCAE-UHFFFAOYSA-N
MW529.38 g/mol
LogP4.25
Rot. Bonds4

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

1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea (PubChem CID 139350204) has the molecular formula C21H20BrF3N4O2S and a molecular weight of 529.38 g/mol. Its IUPAC name is 1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea
PubChem CID139350204
Molecular FormulaC21H20BrF3N4O2S
Molecular Weight529.38 g/mol
Exact Mass528.04
IUPAC Name1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC(C)c1cc(Br)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H20BrF3N4O2S/c1-11(6-18(30)27-28-20(32)26-2)12-7-13(22)9-14(8-12)29-10-16-15(19(29)31)4-3-5-17(16)21(23,24)25/h3-5,7-9,11H,6,10H2,1-2H3,(H,27,30)(H2,26,28,32)
InChIKeySFXDIGYOAUVCAE-UHFFFAOYSA-N
XLogP4.25
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.38
LogP ≤ 54.25
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

1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea
CID 139349516
2-[3-bromo-5-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349597
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[[3-(1,3-dioxoisoindol-2-yl)-2-oxobutyl]amino]thiourea
CID 145541598

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea?
The IUPAC name of 1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea (CID 139350204) is 1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea.
What is the SMILES notation for 1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea?
The canonical SMILES for 1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea is CNC(=S)NNC(=O)CC(C)c1cc(Br)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea?
The InChIKey is SFXDIGYOAUVCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N4O2S/c1-11(6-18(30)27-28-20(32)26-2)12-7-13(22)9-14(8-12)29-10-16-15(19(29)31)4-3-5-17(16)21(23,24)25/h3-5,7-9,11H,6,10H2,1-2H3,(H,27,30)(H2,26,28,32).
What are the key properties of 1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea?
1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea has a molecular weight of 529.38 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-bromo-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea is sourced from PubChem (CID 139350204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).