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

C15H19N3S — CID 43791894

IUPACN-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(Cn1cccn1)NC1CSCc2ccccc21
InChIInChI=1S/C15H19N3S/c1-12(9-18-8-4-7-16-18)17-15-11-19-10-13-5-2-3-6-14(13)15/h2-8,12,15,17H,9-11H2,1H3
InChIKeyHBOVMFZQQYCQOD-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.85
Rot. Bonds4

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

N-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 43791894) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID43791894
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC NameN-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(Cn1cccn1)NC1CSCc2ccccc21
InChIInChI=1S/C15H19N3S/c1-12(9-18-8-4-7-16-18)17-15-11-19-10-13-5-2-3-6-14(13)15/h2-8,12,15,17H,9-11H2,1H3
InChIKeyHBOVMFZQQYCQOD-UHFFFAOYSA-N
XLogP2.85
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 43791894) is N-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine is CC(Cn1cccn1)NC1CSCc2ccccc21.
What is the InChIKey of N-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is HBOVMFZQQYCQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-12(9-18-8-4-7-16-18)17-15-11-19-10-13-5-2-3-6-14(13)15/h2-8,12,15,17H,9-11H2,1H3.
What are the key properties of N-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 273.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 43791894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).