6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C13H16BrNO2S — CID 43539638

IUPAC6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC1CC(NC2CC2)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C13H16BrNO2S/c1-8-6-12(15-10-3-4-10)11-7-9(14)2-5-13(11)18(8,16)17/h2,5,7-8,10,12,15H,3-4,6H2,1H3
InChIKeyAZKSHCXKAFLUSH-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.81
Rot. Bonds2

About 6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43539638) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43539638
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC1CC(NC2CC2)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C13H16BrNO2S/c1-8-6-12(15-10-3-4-10)11-7-9(14)2-5-13(11)18(8,16)17/h2,5,7-8,10,12,15H,3-4,6H2,1H3
InChIKeyAZKSHCXKAFLUSH-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 43539638) is 6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is CC1CC(NC2CC2)c2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of 6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is AZKSHCXKAFLUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-8-6-12(15-10-3-4-10)11-7-9(14)2-5-13(11)18(8,16)17/h2,5,7-8,10,12,15H,3-4,6H2,1H3.
What are the key properties of 6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 330.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43539638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).