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

C13H18BrNO2S — CID 43539635

IUPAC6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCNC1c2cc(Br)ccc2S(=O)(=O)CC1C
InChIInChI=1S/C13H18BrNO2S/c1-3-6-15-13-9(2)8-18(16,17)12-5-4-10(14)7-11(12)13/h4-5,7,9,13,15H,3,6,8H2,1-2H3
InChIKeyYIIQIFORXHMDTM-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.91
Rot. Bonds3

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

6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43539635) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43539635
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCNC1c2cc(Br)ccc2S(=O)(=O)CC1C
InChIInChI=1S/C13H18BrNO2S/c1-3-6-15-13-9(2)8-18(16,17)12-5-4-10(14)7-11(12)13/h4-5,7,9,13,15H,3,6,8H2,1-2H3
InChIKeyYIIQIFORXHMDTM-UHFFFAOYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine (CID 43539635) is 6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine is CCCNC1c2cc(Br)ccc2S(=O)(=O)CC1C.
What is the InChIKey of 6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is YIIQIFORXHMDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-3-6-15-13-9(2)8-18(16,17)12-5-4-10(14)7-11(12)13/h4-5,7,9,13,15H,3,6,8H2,1-2H3.
What are the key properties of 6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 332.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43539635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).