3-(4-isothiocyanatophenyl)-4-methylchromen-2-one

C17H11NO2S — CID 87408867

IUPAC3-(4-isothiocyanatophenyl)-4-methylchromen-2-one
SMILESCc1c(-c2ccc(N=C=S)cc2)c(=O)oc2ccccc12
InChIInChI=1S/C17H11NO2S/c1-11-14-4-2-3-5-15(14)20-17(19)16(11)12-6-8-13(9-7-12)18-10-21/h2-9H,1H3
InChIKeyZPKOZIJGSFNZAL-UHFFFAOYSA-N
MW293.35 g/mol
LogP4.50
Rot. Bonds2

About 3-(4-isothiocyanatophenyl)-4-methylchromen-2-one

3-(4-isothiocyanatophenyl)-4-methylchromen-2-one (PubChem CID 87408867) has the molecular formula C17H11NO2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-(4-isothiocyanatophenyl)-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(4-isothiocyanatophenyl)-4-methylchromen-2-one
PubChem CID87408867
Molecular FormulaC17H11NO2S
Molecular Weight293.35 g/mol
Exact Mass293.05
IUPAC Name3-(4-isothiocyanatophenyl)-4-methylchromen-2-one
SMILESCc1c(-c2ccc(N=C=S)cc2)c(=O)oc2ccccc12
InChIInChI=1S/C17H11NO2S/c1-11-14-4-2-3-5-15(14)20-17(19)16(11)12-6-8-13(9-7-12)18-10-21/h2-9H,1H3
InChIKeyZPKOZIJGSFNZAL-UHFFFAOYSA-N
XLogP4.50
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-isothiocyanatophenyl)-4-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-isothiocyanatophenyl)-4-methylchromen-2-one?
The IUPAC name of 3-(4-isothiocyanatophenyl)-4-methylchromen-2-one (CID 87408867) is 3-(4-isothiocyanatophenyl)-4-methylchromen-2-one.
What is the SMILES notation for 3-(4-isothiocyanatophenyl)-4-methylchromen-2-one?
The canonical SMILES for 3-(4-isothiocyanatophenyl)-4-methylchromen-2-one is Cc1c(-c2ccc(N=C=S)cc2)c(=O)oc2ccccc12.
What is the InChIKey of 3-(4-isothiocyanatophenyl)-4-methylchromen-2-one?
The InChIKey is ZPKOZIJGSFNZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2S/c1-11-14-4-2-3-5-15(14)20-17(19)16(11)12-6-8-13(9-7-12)18-10-21/h2-9H,1H3.
What are the key properties of 3-(4-isothiocyanatophenyl)-4-methylchromen-2-one?
3-(4-isothiocyanatophenyl)-4-methylchromen-2-one has a molecular weight of 293.35 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isothiocyanatophenyl)-4-methylchromen-2-one is sourced from PubChem (CID 87408867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).