N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine

C15H11BrCl3NS — CID 63425801

IUPACN-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc2c(c1)C(Nc1c(Cl)cc(Br)cc1Cl)CCS2
InChIInChI=1S/C15H11BrCl3NS/c16-8-5-11(18)15(12(19)6-8)20-13-3-4-21-14-2-1-9(17)7-10(13)14/h1-2,5-7,13,20H,3-4H2
InChIKeyDMZTWKIVUJGABX-UHFFFAOYSA-N
MW423.59 g/mol
LogP7.06
Rot. Bonds2

About N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine

N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 63425801) has the molecular formula C15H11BrCl3NS and a molecular weight of 423.59 g/mol. Its IUPAC name is N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID63425801
Molecular FormulaC15H11BrCl3NS
Molecular Weight423.59 g/mol
Exact Mass420.89
IUPAC NameN-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc2c(c1)C(Nc1c(Cl)cc(Br)cc1Cl)CCS2
InChIInChI=1S/C15H11BrCl3NS/c16-8-5-11(18)15(12(19)6-8)20-13-3-4-21-14-2-1-9(17)7-10(13)14/h1-2,5-7,13,20H,3-4H2
InChIKeyDMZTWKIVUJGABX-UHFFFAOYSA-N
XLogP7.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.59
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 63449196
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43773146
N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 81263430
N-(2-bromo-3-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 103477914
4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 60697768
6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43763363
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol
CID 64794262
5-bromo-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pyridine-3-carboxamide
CID 25400960
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723344
N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 43723358

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine (CID 63425801) is N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine is Clc1ccc2c(c1)C(Nc1c(Cl)cc(Br)cc1Cl)CCS2.
What is the InChIKey of N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is DMZTWKIVUJGABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl3NS/c16-8-5-11(18)15(12(19)6-8)20-13-3-4-21-14-2-1-9(17)7-10(13)14/h1-2,5-7,13,20H,3-4H2.
What are the key properties of N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 423.59 g/mol, XLogP of 7.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 63425801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).