3-(propan-2-ylamino)thiochromen-4-one

C12H13NOS — CID 53016923

IUPAC3-(propan-2-ylamino)thiochromen-4-one
SMILESCC(C)Nc1csc2ccccc2c1=O
InChIInChI=1S/C12H13NOS/c1-8(2)13-10-7-15-11-6-4-3-5-9(11)12(10)14/h3-8,13H,1-2H3
InChIKeyBKFDRSLSLVBFIL-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.08
Rot. Bonds2

About 3-(propan-2-ylamino)thiochromen-4-one

3-(propan-2-ylamino)thiochromen-4-one (PubChem CID 53016923) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-(propan-2-ylamino)thiochromen-4-one.

Molecular Properties

Compound Name3-(propan-2-ylamino)thiochromen-4-one
PubChem CID53016923
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3-(propan-2-ylamino)thiochromen-4-one
SMILESCC(C)Nc1csc2ccccc2c1=O
InChIInChI=1S/C12H13NOS/c1-8(2)13-10-7-15-11-6-4-3-5-9(11)12(10)14/h3-8,13H,1-2H3
InChIKeyBKFDRSLSLVBFIL-UHFFFAOYSA-N
XLogP3.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

3-(propylamino)thiochromen-4-one
CID 53016922
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
N-propan-2-yl-1-benzothiophen-4-amine
CID 76849112
2-(1-benzothiophen-3-ylamino)-3-methylbutan-1-ol
CID 115137355
5-nitro-N-propan-2-yl-1-benzothiophen-3-amine
CID 121220407
(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid
CID 71272007
3-[(dimethylamino)methyl]thiochromen-4-one
CID 54078059
2-(1-benzothiophen-3-ylmethylamino)-N-propan-2-ylacetamide
CID 60704968
2-(1-benzothiophen-3-yl)-N-tri(propan-2-yl)silylaniline
CID 139252450
N,3-di(propan-2-yl)naphthalen-1-amine
CID 58012665
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)thiochromen-4-one?
The IUPAC name of 3-(propan-2-ylamino)thiochromen-4-one (CID 53016923) is 3-(propan-2-ylamino)thiochromen-4-one.
What is the SMILES notation for 3-(propan-2-ylamino)thiochromen-4-one?
The canonical SMILES for 3-(propan-2-ylamino)thiochromen-4-one is CC(C)Nc1csc2ccccc2c1=O.
What is the InChIKey of 3-(propan-2-ylamino)thiochromen-4-one?
The InChIKey is BKFDRSLSLVBFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-8(2)13-10-7-15-11-6-4-3-5-9(11)12(10)14/h3-8,13H,1-2H3.
What are the key properties of 3-(propan-2-ylamino)thiochromen-4-one?
3-(propan-2-ylamino)thiochromen-4-one has a molecular weight of 219.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)thiochromen-4-one is sourced from PubChem (CID 53016923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).