1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine

C16H20N2S — CID 61338400

IUPAC1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine
SMILESCCCC(N)c1nc2c(s1)CCCc1ccccc1-2
InChIInChI=1S/C16H20N2S/c1-2-6-13(17)16-18-15-12-9-4-3-7-11(12)8-5-10-14(15)19-16/h3-4,7,9,13H,2,5-6,8,10,17H2,1H3
InChIKeyUHPALSXMLCIRFT-UHFFFAOYSA-N
MW272.42 g/mol
LogP4.10
Rot. Bonds3

About 1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine

1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine (PubChem CID 61338400) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine.

Molecular Properties

Compound Name1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine
PubChem CID61338400
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine
SMILESCCCC(N)c1nc2c(s1)CCCc1ccccc1-2
InChIInChI=1S/C16H20N2S/c1-2-6-13(17)16-18-15-12-9-4-3-7-11(12)8-5-10-14(15)19-16/h3-4,7,9,13H,2,5-6,8,10,17H2,1H3
InChIKeyUHPALSXMLCIRFT-UHFFFAOYSA-N
XLogP4.10
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine?
The IUPAC name of 1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine (CID 61338400) is 1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine.
What is the SMILES notation for 1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine?
The canonical SMILES for 1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine is CCCC(N)c1nc2c(s1)CCCc1ccccc1-2.
What is the InChIKey of 1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine?
The InChIKey is UHPALSXMLCIRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-2-6-13(17)16-18-15-12-9-4-3-7-11(12)8-5-10-14(15)19-16/h3-4,7,9,13H,2,5-6,8,10,17H2,1H3.
What are the key properties of 1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine?
1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine has a molecular weight of 272.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine is sourced from PubChem (CID 61338400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).