3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde

C14H16N2OS — CID 166975756

IUPAC3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde
SMILESCCCc1nc2sc(C=O)c(N)c2c2c1CCC2
InChIInChI=1S/C14H16N2OS/c1-2-4-10-8-5-3-6-9(8)12-13(15)11(7-17)18-14(12)16-10/h7H,2-6,15H2,1H3
InChIKeyVFGVENVMZOVCMI-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.13
Rot. Bonds3

About 3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde

3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde (PubChem CID 166975756) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde
PubChem CID166975756
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde
SMILESCCCc1nc2sc(C=O)c(N)c2c2c1CCC2
InChIInChI=1S/C14H16N2OS/c1-2-4-10-8-5-3-6-9(8)12-13(15)11(7-17)18-14(12)16-10/h7H,2-6,15H2,1H3
InChIKeyVFGVENVMZOVCMI-UHFFFAOYSA-N
XLogP3.13
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde?
The IUPAC name of 3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde (CID 166975756) is 3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde.
What is the SMILES notation for 3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde?
The canonical SMILES for 3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde is CCCc1nc2sc(C=O)c(N)c2c2c1CCC2.
What is the InChIKey of 3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde?
The InChIKey is VFGVENVMZOVCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-2-4-10-8-5-3-6-9(8)12-13(15)11(7-17)18-14(12)16-10/h7H,2-6,15H2,1H3.
What are the key properties of 3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde?
3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde has a molecular weight of 260.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-propyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbaldehyde is sourced from PubChem (CID 166975756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).