N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine

C15H23NS — CID 113261445

IUPACN-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(NC1CSCc2ccccc21)C(C)(C)C
InChIInChI=1S/C15H23NS/c1-11(15(2,3)4)16-14-10-17-9-12-7-5-6-8-13(12)14/h5-8,11,14,16H,9-10H2,1-4H3
InChIKeyWKAQBCQWTQIVFY-UHFFFAOYSA-N
MW249.42 g/mol
LogP4.00
Rot. Bonds2

About N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 113261445) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID113261445
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(NC1CSCc2ccccc21)C(C)(C)C
InChIInChI=1S/C15H23NS/c1-11(15(2,3)4)16-14-10-17-9-12-7-5-6-8-13(12)14/h5-8,11,14,16H,9-10H2,1-4H3
InChIKeyWKAQBCQWTQIVFY-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 63842626
methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
CID 43776174
N-[(1S)-1-(2-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81374417
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-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81389708
N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43766950
N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62841161
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol
CID 61247148
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822
N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 61474832
N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43783245

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 113261445) is N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine is CC(NC1CSCc2ccccc21)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is WKAQBCQWTQIVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-11(15(2,3)4)16-14-10-17-9-12-7-5-6-8-13(12)14/h5-8,11,14,16H,9-10H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 249.42 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 113261445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).