N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine

C13H19NS — CID 82887492

IUPACN,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1CSCc2ccc(CC)cc21
InChIInChI=1S/C13H19NS/c1-3-10-5-6-11-8-15-9-13(14-4-2)12(11)7-10/h5-7,13-14H,3-4,8-9H2,1-2H3
InChIKeyVWIYTKJUAPCHRP-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.15
Rot. Bonds3

About N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine

N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82887492) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82887492
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1CSCc2ccc(CC)cc21
InChIInChI=1S/C13H19NS/c1-3-10-5-6-11-8-15-9-13(14-4-2)12(11)7-10/h5-7,13-14H,3-4,8-9H2,1-2H3
InChIKeyVWIYTKJUAPCHRP-UHFFFAOYSA-N
XLogP3.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82887492) is N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine is CCNC1CSCc2ccc(CC)cc21.
What is the InChIKey of N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is VWIYTKJUAPCHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-3-10-5-6-11-8-15-9-13(14-4-2)12(11)7-10/h5-7,13-14H,3-4,8-9H2,1-2H3.
What are the key properties of N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine?
N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 221.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-diethyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82887492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).