3-(propylamino)thiochromen-4-one

C12H13NOS — CID 53016922

IUPAC3-(propylamino)thiochromen-4-one
SMILESCCCNc1csc2ccccc2c1=O
InChIInChI=1S/C12H13NOS/c1-2-7-13-10-8-15-11-6-4-3-5-9(11)12(10)14/h3-6,8,13H,2,7H2,1H3
InChIKeyNLCUXFRKLNVVSZ-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.08
Rot. Bonds3

About 3-(propylamino)thiochromen-4-one

3-(propylamino)thiochromen-4-one (PubChem CID 53016922) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-(propylamino)thiochromen-4-one.

Molecular Properties

Compound Name3-(propylamino)thiochromen-4-one
PubChem CID53016922
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3-(propylamino)thiochromen-4-one
SMILESCCCNc1csc2ccccc2c1=O
InChIInChI=1S/C12H13NOS/c1-2-7-13-10-8-15-11-6-4-3-5-9(11)12(10)14/h3-6,8,13H,2,7H2,1H3
InChIKeyNLCUXFRKLNVVSZ-UHFFFAOYSA-N
XLogP3.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)thiochromen-4-one?
The IUPAC name of 3-(propylamino)thiochromen-4-one (CID 53016922) is 3-(propylamino)thiochromen-4-one.
What is the SMILES notation for 3-(propylamino)thiochromen-4-one?
The canonical SMILES for 3-(propylamino)thiochromen-4-one is CCCNc1csc2ccccc2c1=O.
What is the InChIKey of 3-(propylamino)thiochromen-4-one?
The InChIKey is NLCUXFRKLNVVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-2-7-13-10-8-15-11-6-4-3-5-9(11)12(10)14/h3-6,8,13H,2,7H2,1H3.
What are the key properties of 3-(propylamino)thiochromen-4-one?
3-(propylamino)thiochromen-4-one has a molecular weight of 219.31 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)thiochromen-4-one is sourced from PubChem (CID 53016922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).