S-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate

C11H11FN2O2S — CID 56638484

IUPACS-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate
SMILESCC1(SC(=O)NN)Cc2cc(F)ccc2C1=O
InChIInChI=1S/C11H11FN2O2S/c1-11(17-10(16)14-13)5-6-4-7(12)2-3-8(6)9(11)15/h2-4H,5,13H2,1H3,(H,14,16)
InChIKeyFNTBVXRCDUETHW-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.64
Rot. Bonds1

About S-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate

S-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate (PubChem CID 56638484) has the molecular formula C11H11FN2O2S and a molecular weight of 254.29 g/mol. Its IUPAC name is S-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate.

Molecular Properties

Compound NameS-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate
PubChem CID56638484
Molecular FormulaC11H11FN2O2S
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC NameS-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate
SMILESCC1(SC(=O)NN)Cc2cc(F)ccc2C1=O
InChIInChI=1S/C11H11FN2O2S/c1-11(17-10(16)14-13)5-6-4-7(12)2-3-8(6)9(11)15/h2-4H,5,13H2,1H3,(H,14,16)
InChIKeyFNTBVXRCDUETHW-UHFFFAOYSA-N
XLogP1.64
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate
CID 56623191
S-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate
CID 56633291

Frequently Asked Questions

What is the IUPAC name of S-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate?
The IUPAC name of S-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate (CID 56638484) is S-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate.
What is the SMILES notation for S-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate?
The canonical SMILES for S-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate is CC1(SC(=O)NN)Cc2cc(F)ccc2C1=O.
What is the InChIKey of S-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate?
The InChIKey is FNTBVXRCDUETHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S/c1-11(17-10(16)14-13)5-6-4-7(12)2-3-8(6)9(11)15/h2-4H,5,13H2,1H3,(H,14,16).
What are the key properties of S-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate?
S-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate has a molecular weight of 254.29 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6-fluoro-2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate is sourced from PubChem (CID 56638484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).