3-isothiocyanato-1,5-dimethyl-3H-indol-2-one

C11H10N2OS — CID 71605264

IUPAC3-isothiocyanato-1,5-dimethyl-3H-indol-2-one
SMILESCc1ccc2c(c1)C(N=C=S)C(=O)N2C
InChIInChI=1S/C11H10N2OS/c1-7-3-4-9-8(5-7)10(12-6-15)11(14)13(9)2/h3-5,10H,1-2H3
InChIKeyCMZYKIBTJJFWPU-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.12
Rot. Bonds1

About 3-isothiocyanato-1,5-dimethyl-3H-indol-2-one

3-isothiocyanato-1,5-dimethyl-3H-indol-2-one (PubChem CID 71605264) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-isothiocyanato-1,5-dimethyl-3H-indol-2-one.

Molecular Properties

Compound Name3-isothiocyanato-1,5-dimethyl-3H-indol-2-one
PubChem CID71605264
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name3-isothiocyanato-1,5-dimethyl-3H-indol-2-one
SMILESCc1ccc2c(c1)C(N=C=S)C(=O)N2C
InChIInChI=1S/C11H10N2OS/c1-7-3-4-9-8(5-7)10(12-6-15)11(14)13(9)2/h3-5,10H,1-2H3
InChIKeyCMZYKIBTJJFWPU-UHFFFAOYSA-N
XLogP2.12
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-1,5-dimethyl-3H-indol-2-one?
The IUPAC name of 3-isothiocyanato-1,5-dimethyl-3H-indol-2-one (CID 71605264) is 3-isothiocyanato-1,5-dimethyl-3H-indol-2-one.
What is the SMILES notation for 3-isothiocyanato-1,5-dimethyl-3H-indol-2-one?
The canonical SMILES for 3-isothiocyanato-1,5-dimethyl-3H-indol-2-one is Cc1ccc2c(c1)C(N=C=S)C(=O)N2C.
What is the InChIKey of 3-isothiocyanato-1,5-dimethyl-3H-indol-2-one?
The InChIKey is CMZYKIBTJJFWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-7-3-4-9-8(5-7)10(12-6-15)11(14)13(9)2/h3-5,10H,1-2H3.
What are the key properties of 3-isothiocyanato-1,5-dimethyl-3H-indol-2-one?
3-isothiocyanato-1,5-dimethyl-3H-indol-2-one has a molecular weight of 218.28 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1,5-dimethyl-3H-indol-2-one is sourced from PubChem (CID 71605264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).