3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide

C12H10F3N3OS — CID 103368908

IUPAC3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(Cn1ncc(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C12H10F3N3OS/c13-12(14,15)8(11(16)20)6-18-9-4-2-1-3-7(9)10(19)5-17-18/h1-5,8H,6H2,(H2,16,20)
InChIKeyQYSBEKHMSNEZDR-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.86
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide (PubChem CID 103368908) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide
PubChem CID103368908
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(Cn1ncc(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C12H10F3N3OS/c13-12(14,15)8(11(16)20)6-18-9-4-2-1-3-7(9)10(19)5-17-18/h1-5,8H,6H2,(H2,16,20)
InChIKeyQYSBEKHMSNEZDR-UHFFFAOYSA-N
XLogP1.86
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one
CID 103366550
1-(3-amino-2-hydroxypropyl)cinnolin-4-one
CID 43646497
2,2-dimethyl-4-(4-oxocinnolin-1-yl)butanethioamide
CID 65249406
1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one
CID 107522295
3-(4-oxocinnolin-1-yl)propanamide
CID 47123782
2-(4-oxocinnolin-1-yl)acetic acid
CID 7131158
1-(2-amino-2-cyclohexylethyl)cinnolin-4-one
CID 104747367
2-(4-oxocinnolin-1-yl)acetate
CID 7131157
2-(4-oxocinnolin-1-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 55493309
1-(2-oxopentyl)cinnolin-4-one
CID 62043361
2-(4-oxocinnolin-1-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 55415378
N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide
CID 167942229

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide (CID 103368908) is 3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide is NC(=S)C(Cn1ncc(=O)c2ccccc21)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide?
The InChIKey is QYSBEKHMSNEZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c13-12(14,15)8(11(16)20)6-18-9-4-2-1-3-7(9)10(19)5-17-18/h1-5,8H,6H2,(H2,16,20).
What are the key properties of 3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide has a molecular weight of 301.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).