N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine

C17H17BrClNS — CID 43723358

IUPACN-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccc(Cl)cc21)c1cccc(Br)c1
InChIInChI=1S/C17H17BrClNS/c1-11(12-3-2-4-13(18)9-12)20-16-7-8-21-17-6-5-14(19)10-15(16)17/h2-6,9-11,16,20H,7-8H2,1H3
InChIKeyQZTKYMLXLIFDGA-UHFFFAOYSA-N
MW382.75 g/mol
LogP5.99
Rot. Bonds3

About N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine

N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43723358) has the molecular formula C17H17BrClNS and a molecular weight of 382.75 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43723358
Molecular FormulaC17H17BrClNS
Molecular Weight382.75 g/mol
Exact Mass381.00
IUPAC NameN-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccc(Cl)cc21)c1cccc(Br)c1
InChIInChI=1S/C17H17BrClNS/c1-11(12-3-2-4-13(18)9-12)20-16-7-8-21-17-6-5-14(19)10-15(16)17/h2-6,9-11,16,20H,7-8H2,1H3
InChIKeyQZTKYMLXLIFDGA-UHFFFAOYSA-N
XLogP5.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.75
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 104652539
6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43723345
6-chloro-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723344
6-chloro-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 113457741
6-chloro-N-(2-methylpentan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43786670
5-bromo-N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 81366167
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 82991599
N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 63449196
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115575495
6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 64629732
5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 81382181
N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43110261

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine (CID 43723358) is N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine is CC(NC1CCSc2ccc(Cl)cc21)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is QZTKYMLXLIFDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNS/c1-11(12-3-2-4-13(18)9-12)20-16-7-8-21-17-6-5-14(19)10-15(16)17/h2-6,9-11,16,20H,7-8H2,1H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 382.75 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43723358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).