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

C17H17Cl2NS — CID 43110261

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2NS/c1-11(13-7-6-12(18)10-15(13)19)20-16-8-9-21-17-5-3-2-4-14(16)17/h2-7,10-11,16,20H,8-9H2,1H3
InChIKeyGQJRXSVDQQOHRY-UHFFFAOYSA-N
MW338.30 g/mol
LogP5.88
Rot. Bonds3

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

N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43110261) has the molecular formula C17H17Cl2NS and a molecular weight of 338.30 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43110261
Molecular FormulaC17H17Cl2NS
Molecular Weight338.30 g/mol
Exact Mass337.05
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2NS/c1-11(13-7-6-12(18)10-15(13)19)20-16-8-9-21-17-5-3-2-4-14(16)17/h2-7,10-11,16,20H,8-9H2,1H3
InChIKeyGQJRXSVDQQOHRY-UHFFFAOYSA-N
XLogP5.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.30
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43723345
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 82991599
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
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
6-chloro-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 113457741
N-[1-(2,4-dichlorophenyl)ethyl]cyclooctanamine
CID 43078996
N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103777433
N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 104652539
N-[1-(4-bromo-2-chlorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 82775610
N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43740236
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115889817

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 43110261) is N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is CC(NC1CCSc2ccccc21)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is GQJRXSVDQQOHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NS/c1-11(13-7-6-12(18)10-15(13)19)20-16-8-9-21-17-5-3-2-4-14(16)17/h2-7,10-11,16,20H,8-9H2,1H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 338.30 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43110261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).