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

C16H17NOS — CID 43757867

IUPACN-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1ccccc1NC1CSCc2ccccc21
InChIInChI=1S/C16H17NOS/c1-18-16-9-5-4-8-14(16)17-15-11-19-10-12-6-2-3-7-13(12)15/h2-9,15,17H,10-11H2,1H3
InChIKeyBYEVJMOHQIMEJO-UHFFFAOYSA-N
MW271.39 g/mol
LogP4.10
Rot. Bonds3

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

N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 43757867) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID43757867
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC NameN-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1ccccc1NC1CSCc2ccccc21
InChIInChI=1S/C16H17NOS/c1-18-16-9-5-4-8-14(16)17-15-11-19-10-12-6-2-3-7-13(12)15/h2-9,15,17H,10-11H2,1H3
InChIKeyBYEVJMOHQIMEJO-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol
CID 43790748
N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 82858219
N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81389708
N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759283
2-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide
CID 43789658
N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 60936497
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid
CID 43789407
N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43764362
N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759224
N-(3-methylcyclobutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115892439
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62810535
methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
CID 43776174

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 43757867) is N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is COc1ccccc1NC1CSCc2ccccc21.
What is the InChIKey of N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is BYEVJMOHQIMEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-18-16-9-5-4-8-14(16)17-15-11-19-10-12-6-2-3-7-13(12)15/h2-9,15,17H,10-11H2,1H3.
What are the key properties of N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 271.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 43757867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).