N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine

C15H12BrCl2NS — CID 81263430

IUPACN-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc(Br)c(NC2CCSc3ccc(Cl)cc32)c1
InChIInChI=1S/C15H12BrCl2NS/c16-12-3-1-10(18)8-14(12)19-13-5-6-20-15-4-2-9(17)7-11(13)15/h1-4,7-8,13,19H,5-6H2
InChIKeySARZYWWGNCTYPI-UHFFFAOYSA-N
MW389.15 g/mol
LogP6.40
Rot. Bonds2

About N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine

N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 81263430) has the molecular formula C15H12BrCl2NS and a molecular weight of 389.15 g/mol. Its IUPAC name is N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID81263430
Molecular FormulaC15H12BrCl2NS
Molecular Weight389.15 g/mol
Exact Mass386.93
IUPAC NameN-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc(Br)c(NC2CCSc3ccc(Cl)cc32)c1
InChIInChI=1S/C15H12BrCl2NS/c16-12-3-1-10(18)8-14(12)19-13-5-6-20-15-4-2-9(17)7-11(13)15/h1-4,7-8,13,19H,5-6H2
InChIKeySARZYWWGNCTYPI-UHFFFAOYSA-N
XLogP6.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.15
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine (CID 81263430) is N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine is Clc1ccc(Br)c(NC2CCSc3ccc(Cl)cc32)c1.
What is the InChIKey of N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is SARZYWWGNCTYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2NS/c16-12-3-1-10(18)8-14(12)19-13-5-6-20-15-4-2-9(17)7-11(13)15/h1-4,7-8,13,19H,5-6H2.
What are the key properties of N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 389.15 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 81263430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).