2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide

C18H12F3N3O3S — CID 19189022

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)12-7-3-4-8-13(12)22-17(28)23-14(25)9-24-15(26)10-5-1-2-6-11(10)16(24)27/h1-8H,9H2,(H2,22,23,25,28)
InChIKeyQODSHVLJSPCWRG-UHFFFAOYSA-N
MW407.37 g/mol
LogP2.81
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide (PubChem CID 19189022) has the molecular formula C18H12F3N3O3S and a molecular weight of 407.37 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide
PubChem CID19189022
Molecular FormulaC18H12F3N3O3S
Molecular Weight407.37 g/mol
Exact Mass407.06
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)12-7-3-4-8-13(12)22-17(28)23-14(25)9-24-15(26)10-5-1-2-6-11(10)16(24)27/h1-8H,9H2,(H2,22,23,25,28)
InChIKeyQODSHVLJSPCWRG-UHFFFAOYSA-N
XLogP2.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethylphenyl)carbamothioyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19188936
N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19188920
2-(2-oxobenzo[cd]indol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 989246
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 1112277
4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide
CID 19188424
4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 880639
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 1112265
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
CID 4692603
4-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 881642
3-(5-chloro-1,3-dioxoisoindol-2-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113202368
N-(2-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 973448

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide (CID 19189022) is 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide is O=C(CN1C(=O)c2ccccc2C1=O)NC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
The InChIKey is QODSHVLJSPCWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3S/c19-18(20,21)12-7-3-4-8-13(12)22-17(28)23-14(25)9-24-15(26)10-5-1-2-6-11(10)16(24)27/h1-8H,9H2,(H2,22,23,25,28).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide has a molecular weight of 407.37 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 19189022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).