8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine

C12H16BrNOS — CID 61289511

IUPAC8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCNC1CCS(=O)c2c(Br)cccc21
InChIInChI=1S/C12H16BrNOS/c1-2-7-14-11-6-8-16(15)12-9(11)4-3-5-10(12)13/h3-5,11,14H,2,6-8H2,1H3
InChIKeyAOJZJUWFMGKRNE-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.00
Rot. Bonds3

About 8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine

8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 61289511) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID61289511
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCNC1CCS(=O)c2c(Br)cccc21
InChIInChI=1S/C12H16BrNOS/c1-2-7-14-11-6-8-16(15)12-9(11)4-3-5-10(12)13/h3-5,11,14H,2,6-8H2,1H3
InChIKeyAOJZJUWFMGKRNE-UHFFFAOYSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine (CID 61289511) is 8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine is CCCNC1CCS(=O)c2c(Br)cccc21.
What is the InChIKey of 8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is AOJZJUWFMGKRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-2-7-14-11-6-8-16(15)12-9(11)4-3-5-10(12)13/h3-5,11,14H,2,6-8H2,1H3.
What are the key properties of 8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 302.24 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 61289511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).