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

C16H17NS2 — CID 43759224

IUPACN-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCSc1ccc(NC2CSCc3ccccc32)cc1
InChIInChI=1S/C16H17NS2/c1-18-14-8-6-13(7-9-14)17-16-11-19-10-12-4-2-3-5-15(12)16/h2-9,16-17H,10-11H2,1H3
InChIKeyKBRCCZYJKRKKHA-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.81
Rot. Bonds3

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

N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 43759224) has the molecular formula C16H17NS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID43759224
Molecular FormulaC16H17NS2
Molecular Weight287.45 g/mol
Exact Mass287.08
IUPAC NameN-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCSc1ccc(NC2CSCc3ccccc32)cc1
InChIInChI=1S/C16H17NS2/c1-18-14-8-6-13(7-9-14)17-16-11-19-10-12-4-2-3-5-15(12)16/h2-9,16-17H,10-11H2,1H3
InChIKeyKBRCCZYJKRKKHA-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 43759224) is N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is CSc1ccc(NC2CSCc3ccccc32)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is KBRCCZYJKRKKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS2/c1-18-14-8-6-13(7-9-14)17-16-11-19-10-12-4-2-3-5-15(12)16/h2-9,16-17H,10-11H2,1H3.
What are the key properties of N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 287.45 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 43759224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).