1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine

C15H20N2O2S — CID 84815062

IUPAC1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine
SMILESNC1(c2cccc(CN3CC4CC(C3)S4(=O)=O)c2)CC1
InChIInChI=1S/C15H20N2O2S/c16-15(4-5-15)12-3-1-2-11(6-12)8-17-9-13-7-14(10-17)20(13,18)19/h1-3,6,13-14H,4-5,7-10,16H2
InChIKeyKTQBDCSVKCQDIV-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.01
Rot. Bonds3

About 1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine

1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine (PubChem CID 84815062) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine
PubChem CID84815062
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine
SMILESNC1(c2cccc(CN3CC4CC(C3)S4(=O)=O)c2)CC1
InChIInChI=1S/C15H20N2O2S/c16-15(4-5-15)12-3-1-2-11(6-12)8-17-9-13-7-14(10-17)20(13,18)19/h1-3,6,13-14H,4-5,7-10,16H2
InChIKeyKTQBDCSVKCQDIV-UHFFFAOYSA-N
XLogP1.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine?
The IUPAC name of 1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine (CID 84815062) is 1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine?
The canonical SMILES for 1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine is NC1(c2cccc(CN3CC4CC(C3)S4(=O)=O)c2)CC1.
What is the InChIKey of 1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine?
The InChIKey is KTQBDCSVKCQDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c16-15(4-5-15)12-3-1-2-11(6-12)8-17-9-13-7-14(10-17)20(13,18)19/h1-3,6,13-14H,4-5,7-10,16H2.
What are the key properties of 1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine?
1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine has a molecular weight of 292.40 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]phenyl]cyclopropan-1-amine is sourced from PubChem (CID 84815062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).