N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine

C16H16FNS — CID 62810535

IUPACN-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCc1cc(NC2CSCc3ccccc32)ccc1F
InChIInChI=1S/C16H16FNS/c1-11-8-13(6-7-15(11)17)18-16-10-19-9-12-4-2-3-5-14(12)16/h2-8,16,18H,9-10H2,1H3
InChIKeyOAHQYUUZQNUNEN-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.53
Rot. Bonds2

About N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 62810535) has the molecular formula C16H16FNS and a molecular weight of 273.38 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID62810535
Molecular FormulaC16H16FNS
Molecular Weight273.38 g/mol
Exact Mass273.10
IUPAC NameN-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCc1cc(NC2CSCc3ccccc32)ccc1F
InChIInChI=1S/C16H16FNS/c1-11-8-13(6-7-15(11)17)18-16-10-19-9-12-4-2-3-5-14(12)16/h2-8,16,18H,9-10H2,1H3
InChIKeyOAHQYUUZQNUNEN-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759224
N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43764362
N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 82858219
5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol
CID 43790748
4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol
CID 106953930
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62811074
N-(2,5-dichlorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757237
N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43775070
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid
CID 43774510
N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43785695
N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43783332
N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757867

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 62810535) is N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is Cc1cc(NC2CSCc3ccccc32)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is OAHQYUUZQNUNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNS/c1-11-8-13(6-7-15(11)17)18-16-10-19-9-12-4-2-3-5-14(12)16/h2-8,16,18H,9-10H2,1H3.
What are the key properties of N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 273.38 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 62810535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).