N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine

C16H24N2S — CID 61474832

IUPACN-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(CN1CCCC1)NC1CSCc2ccccc21
InChIInChI=1S/C16H24N2S/c1-13(10-18-8-4-5-9-18)17-16-12-19-11-14-6-2-3-7-15(14)16/h2-3,6-7,13,16-17H,4-5,8-12H2,1H3
InChIKeyUUHHKUDQNNMYEJ-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.05
Rot. Bonds4

About N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 61474832) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID61474832
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC NameN-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(CN1CCCC1)NC1CSCc2ccccc21
InChIInChI=1S/C16H24N2S/c1-13(10-18-8-4-5-9-18)17-16-12-19-11-14-6-2-3-7-15(14)16/h2-3,6-7,13,16-17H,4-5,8-12H2,1H3
InChIKeyUUHHKUDQNNMYEJ-UHFFFAOYSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 61474832) is N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine is CC(CN1CCCC1)NC1CSCc2ccccc21.
What is the InChIKey of N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is UUHHKUDQNNMYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-13(10-18-8-4-5-9-18)17-16-12-19-11-14-6-2-3-7-15(14)16/h2-3,6-7,13,16-17H,4-5,8-12H2,1H3.
What are the key properties of N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 276.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 61474832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).