N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C16H21N3S — CID 66130924

IUPACN-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)n1cncc1CNC1CCSc2ccccc21
InChIInChI=1S/C16H21N3S/c1-12(2)19-11-17-9-13(19)10-18-15-7-8-20-16-6-4-3-5-14(15)16/h3-6,9,11-12,15,18H,7-8,10H2,1-2H3
InChIKeyYQXZKJOUSMOSDY-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.79
Rot. Bonds4

About N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 66130924) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID66130924
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)n1cncc1CNC1CCSc2ccccc21
InChIInChI=1S/C16H21N3S/c1-12(2)19-11-17-9-13(19)10-18-15-7-8-20-16-6-4-3-5-14(15)16/h3-6,9,11-12,15,18H,7-8,10H2,1-2H3
InChIKeyYQXZKJOUSMOSDY-UHFFFAOYSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 66130924) is N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is CC(C)n1cncc1CNC1CCSc2ccccc21.
What is the InChIKey of N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is YQXZKJOUSMOSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-12(2)19-11-17-9-13(19)10-18-15-7-8-20-16-6-4-3-5-14(15)16/h3-6,9,11-12,15,18H,7-8,10H2,1-2H3.
What are the key properties of N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 287.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 66130924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).