N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine

C16H21N3S — CID 43792526

IUPACN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCc1c(C(C)NC2CSCc3ccccc32)cnn1C
InChIInChI=1S/C16H21N3S/c1-11(15-8-17-19(3)12(15)2)18-16-10-20-9-13-6-4-5-7-14(13)16/h4-8,11,16,18H,9-10H2,1-3H3
InChIKeyJTUQMETYGFSAQI-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.37
Rot. Bonds3

About N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine

N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 43792526) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID43792526
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCc1c(C(C)NC2CSCc3ccccc32)cnn1C
InChIInChI=1S/C16H21N3S/c1-11(15-8-17-19(3)12(15)2)18-16-10-20-9-13-6-4-5-7-14(13)16/h4-8,11,16,18H,9-10H2,1-3H3
InChIKeyJTUQMETYGFSAQI-UHFFFAOYSA-N
XLogP3.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43766950
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-methyl-2,3-dihydro-1H-inden-1-amine
CID 81298471
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43435521
N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62841161
N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 113261445
N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43783245
N-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43791894
N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 63842626

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine (CID 43792526) is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine is Cc1c(C(C)NC2CSCc3ccccc32)cnn1C.
What is the InChIKey of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is JTUQMETYGFSAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-11(15-8-17-19(3)12(15)2)18-16-10-20-9-13-6-4-5-7-14(13)16/h4-8,11,16,18H,9-10H2,1-3H3.
What are the key properties of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 287.43 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 43792526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).