N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C15H13BrClNO2S — CID 81267865

IUPACN-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(Nc2cc(Cl)ccc2Br)c2ccccc21
InChIInChI=1S/C15H13BrClNO2S/c16-12-6-5-10(17)9-14(12)18-13-7-8-21(19,20)15-4-2-1-3-11(13)15/h1-6,9,13,18H,7-8H2
InChIKeyJQNGLPWLKCMEEH-UHFFFAOYSA-N
MW386.70 g/mol
LogP4.43
Rot. Bonds2

About N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 81267865) has the molecular formula C15H13BrClNO2S and a molecular weight of 386.70 g/mol. Its IUPAC name is N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID81267865
Molecular FormulaC15H13BrClNO2S
Molecular Weight386.70 g/mol
Exact Mass384.95
IUPAC NameN-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(Nc2cc(Cl)ccc2Br)c2ccccc21
InChIInChI=1S/C15H13BrClNO2S/c16-12-6-5-10(17)9-14(12)18-13-7-8-21(19,20)15-4-2-1-3-11(13)15/h1-6,9,13,18H,7-8H2
InChIKeyJQNGLPWLKCMEEH-UHFFFAOYSA-N
XLogP4.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.70
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-2-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43785061
N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43766534
N-(2-chloro-5-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 107527703
N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43761578
N-(4-chloro-3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43786134
N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine
CID 81263687
N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 62537076
N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine
CID 81264463
N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43761933
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine
CID 104955857
1,1-dioxo-N-thiophen-3-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 66351028
N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 81263430

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 81267865) is N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(Nc2cc(Cl)ccc2Br)c2ccccc21.
What is the InChIKey of N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is JQNGLPWLKCMEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2S/c16-12-6-5-10(17)9-14(12)18-13-7-8-21(19,20)15-4-2-1-3-11(13)15/h1-6,9,13,18H,7-8H2.
What are the key properties of N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 386.70 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 81267865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).