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

C11H12N2O2S — CID 56633291

IUPACS-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate
SMILESCC1(SC(=O)NN)Cc2ccccc2C1=O
InChIInChI=1S/C11H12N2O2S/c1-11(16-10(15)13-12)6-7-4-2-3-5-8(7)9(11)14/h2-5H,6,12H2,1H3,(H,13,15)
InChIKeyOSHSLKWCDAJKNH-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.50
Rot. Bonds1

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

S-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate (PubChem CID 56633291) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is S-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate.

Molecular Properties

Compound NameS-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate
PubChem CID56633291
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC NameS-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate
SMILESCC1(SC(=O)NN)Cc2ccccc2C1=O
InChIInChI=1S/C11H12N2O2S/c1-11(16-10(15)13-12)6-7-4-2-3-5-8(7)9(11)14/h2-5H,6,12H2,1H3,(H,13,15)
InChIKeyOSHSLKWCDAJKNH-UHFFFAOYSA-N
XLogP1.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.50
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-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate?
The IUPAC name of S-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate (CID 56633291) is S-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate.
What is the SMILES notation for S-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate?
The canonical SMILES for S-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate is CC1(SC(=O)NN)Cc2ccccc2C1=O.
What is the InChIKey of S-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate?
The InChIKey is OSHSLKWCDAJKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-11(16-10(15)13-12)6-7-4-2-3-5-8(7)9(11)14/h2-5H,6,12H2,1H3,(H,13,15).
What are the key properties of S-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate?
S-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate has a molecular weight of 236.30 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate is sourced from PubChem (CID 56633291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).