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

C12H14N2O2S — CID 56623191

IUPACS-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate
SMILESCc1ccc2c(c1)CC(C)(SC(=O)NN)C2=O
InChIInChI=1S/C12H14N2O2S/c1-7-3-4-9-8(5-7)6-12(2,10(9)15)17-11(16)14-13/h3-5H,6,13H2,1-2H3,(H,14,16)
InChIKeyZBCSDINYVTULEP-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.81
Rot. Bonds1

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

S-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate (PubChem CID 56623191) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is S-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate.

Molecular Properties

Compound NameS-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate
PubChem CID56623191
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC NameS-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate
SMILESCc1ccc2c(c1)CC(C)(SC(=O)NN)C2=O
InChIInChI=1S/C12H14N2O2S/c1-7-3-4-9-8(5-7)6-12(2,10(9)15)17-11(16)14-13/h3-5H,6,13H2,1-2H3,(H,14,16)
InChIKeyZBCSDINYVTULEP-UHFFFAOYSA-N
XLogP1.81
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.81
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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Frequently Asked Questions

What is the IUPAC name of S-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate?
The IUPAC name of S-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate (CID 56623191) is S-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate.
What is the SMILES notation for S-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate?
The canonical SMILES for S-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate is Cc1ccc2c(c1)CC(C)(SC(=O)NN)C2=O.
What is the InChIKey of S-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate?
The InChIKey is ZBCSDINYVTULEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7-3-4-9-8(5-7)6-12(2,10(9)15)17-11(16)14-13/h3-5H,6,13H2,1-2H3,(H,14,16).
What are the key properties of S-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate?
S-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate has a molecular weight of 250.32 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2,6-dimethyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate is sourced from PubChem (CID 56623191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).