N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine

C17H18ClNS — CID 43766950

IUPACN-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(NC1CSCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNS/c1-12(13-6-8-15(18)9-7-13)19-17-11-20-10-14-4-2-3-5-16(14)17/h2-9,12,17,19H,10-11H2,1H3
InChIKeyVVHKYBYWKOSMPS-UHFFFAOYSA-N
MW303.86 g/mol
LogP4.98
Rot. Bonds3

About N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine

N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 43766950) has the molecular formula C17H18ClNS and a molecular weight of 303.86 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID43766950
Molecular FormulaC17H18ClNS
Molecular Weight303.86 g/mol
Exact Mass303.08
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(NC1CSCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNS/c1-12(13-6-8-15(18)9-7-13)19-17-11-20-10-14-4-2-3-5-16(14)17/h2-9,12,17,19H,10-11H2,1H3
InChIKeyVVHKYBYWKOSMPS-UHFFFAOYSA-N
XLogP4.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81349255
N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 60944766
N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43783245
N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62841161
N-[(1S)-1-(2-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81374417
N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81389708
N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 113261445
N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 63842626
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43792526
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol
CID 61247148
methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
CID 43776174
N-(2,5-dichlorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757237

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine (CID 43766950) is N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine is CC(NC1CSCc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is VVHKYBYWKOSMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNS/c1-12(13-6-8-15(18)9-7-13)19-17-11-20-10-14-4-2-3-5-16(14)17/h2-9,12,17,19H,10-11H2,1H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 303.86 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 43766950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).