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

C18H21NS — CID 60944766

IUPACN-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCc1ccc(C(C)NC2CSCc3ccccc32)cc1
InChIInChI=1S/C18H21NS/c1-13-7-9-15(10-8-13)14(2)19-18-12-20-11-16-5-3-4-6-17(16)18/h3-10,14,18-19H,11-12H2,1-2H3
InChIKeyXITHAWYAPSGQNM-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.63
Rot. Bonds3

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

N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 60944766) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID60944766
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC NameN-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCc1ccc(C(C)NC2CSCc3ccccc32)cc1
InChIInChI=1S/C18H21NS/c1-13-7-9-15(10-8-13)14(2)19-18-12-20-11-16-5-3-4-6-17(16)18/h3-10,14,18-19H,11-12H2,1-2H3
InChIKeyXITHAWYAPSGQNM-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.63
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-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43766950
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-[1-(4-methylphenyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63449232
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine (CID 60944766) is N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine is Cc1ccc(C(C)NC2CSCc3ccccc32)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is XITHAWYAPSGQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-13-7-9-15(10-8-13)14(2)19-18-12-20-11-16-5-3-4-6-17(16)18/h3-10,14,18-19H,11-12H2,1-2H3.
What are the key properties of N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 283.44 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 60944766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).