[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate

C17H18BrNO4S2 — CID 10026465

IUPAC[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)c1c(O)ccc2c(C)c(Br)c(=O)oc12
InChIInChI=1S/C17H18BrNO4S2/c1-4-19(5-2)17(24)25-8-12(21)13-11(20)7-6-10-9(3)14(18)16(22)23-15(10)13/h6-7,20H,4-5,8H2,1-3H3
InChIKeyCGZNQLKXRUSGOX-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.11
Rot. Bonds5

About [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate

[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 10026465) has the molecular formula C17H18BrNO4S2 and a molecular weight of 444.37 g/mol. Its IUPAC name is [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID10026465
Molecular FormulaC17H18BrNO4S2
Molecular Weight444.37 g/mol
Exact Mass442.99
IUPAC Name[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)c1c(O)ccc2c(C)c(Br)c(=O)oc12
InChIInChI=1S/C17H18BrNO4S2/c1-4-19(5-2)17(24)25-8-12(21)13-11(20)7-6-10-9(3)14(18)16(22)23-15(10)13/h6-7,20H,4-5,8H2,1-3H3
InChIKeyCGZNQLKXRUSGOX-UHFFFAOYSA-N
XLogP4.11
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate (CID 10026465) is [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)c1c(O)ccc2c(C)c(Br)c(=O)oc12.
What is the InChIKey of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is CGZNQLKXRUSGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S2/c1-4-19(5-2)17(24)25-8-12(21)13-11(20)7-6-10-9(3)14(18)16(22)23-15(10)13/h6-7,20H,4-5,8H2,1-3H3.
What are the key properties of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 444.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 10026465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).