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

C17H17BrClNS — CID 63449196

IUPACN-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cc(Br)cc(C)c1NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C17H17BrClNS/c1-10-7-12(18)8-11(2)17(10)20-15-5-6-21-16-4-3-13(19)9-14(15)16/h3-4,7-9,15,20H,5-6H2,1-2H3
InChIKeyHHAROYTXQQBHNX-UHFFFAOYSA-N
MW382.75 g/mol
LogP6.37
Rot. Bonds2

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

N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 63449196) has the molecular formula C17H17BrClNS and a molecular weight of 382.75 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID63449196
Molecular FormulaC17H17BrClNS
Molecular Weight382.75 g/mol
Exact Mass381.00
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cc(Br)cc(C)c1NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C17H17BrClNS/c1-10-7-12(18)8-11(2)17(10)20-15-5-6-21-16-4-3-13(19)9-14(15)16/h3-4,7-9,15,20H,5-6H2,1-2H3
InChIKeyHHAROYTXQQBHNX-UHFFFAOYSA-N
XLogP6.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.75
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 63425801
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
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
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-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
2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide
CID 43699787
6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232503
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-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine (CID 63449196) is N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine is Cc1cc(Br)cc(C)c1NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is HHAROYTXQQBHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNS/c1-10-7-12(18)8-11(2)17(10)20-15-5-6-21-16-4-3-13(19)9-14(15)16/h3-4,7-9,15,20H,5-6H2,1-2H3.
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 382.75 g/mol, XLogP of 6.37, 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-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 63449196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).