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

C17H19NS — CID 43764362

IUPACN-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCc1ccc(NC2CSCc3ccccc32)cc1
InChIInChI=1S/C17H19NS/c1-2-13-7-9-15(10-8-13)18-17-12-19-11-14-5-3-4-6-16(14)17/h3-10,17-18H,2,11-12H2,1H3
InChIKeyYDNZGWHEBDRSQA-UHFFFAOYSA-N
MW269.41 g/mol
LogP4.65
Rot. Bonds3

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

N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 43764362) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID43764362
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC NameN-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCc1ccc(NC2CSCc3ccccc32)cc1
InChIInChI=1S/C17H19NS/c1-2-13-7-9-15(10-8-13)18-17-12-19-11-14-5-3-4-6-16(14)17/h3-10,17-18H,2,11-12H2,1H3
InChIKeyYDNZGWHEBDRSQA-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide
CID 43786893
N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759224
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62810535
5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one
CID 60943051
N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43783332
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
N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 63842626
N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115718050
N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757867
N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887492
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 43764362) is N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is CCc1ccc(NC2CSCc3ccccc32)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is YDNZGWHEBDRSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-2-13-7-9-15(10-8-13)18-17-12-19-11-14-5-3-4-6-16(14)17/h3-10,17-18H,2,11-12H2,1H3.
What are the key properties of N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 269.41 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 43764362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).