12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine

C11H12N4S — CID 96598678

IUPAC12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine
SMILESNCc1ncc2cc3c(nc2n1)CCSC3
InChIInChI=1S/C11H12N4S/c12-4-10-13-5-7-3-8-6-16-2-1-9(8)14-11(7)15-10/h3,5H,1-2,4,6,12H2
InChIKeyCHMJZMFFHDCMBB-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.27
Rot. Bonds1

About 12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine

12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine (PubChem CID 96598678) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine.

Molecular Properties

Compound Name12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine
PubChem CID96598678
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine
SMILESNCc1ncc2cc3c(nc2n1)CCSC3
InChIInChI=1S/C11H12N4S/c12-4-10-13-5-7-3-8-6-16-2-1-9(8)14-11(7)15-10/h3,5H,1-2,4,6,12H2
InChIKeyCHMJZMFFHDCMBB-UHFFFAOYSA-N
XLogP1.27
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine?
The IUPAC name of 12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine (CID 96598678) is 12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine.
What is the SMILES notation for 12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine?
The canonical SMILES for 12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine is NCc1ncc2cc3c(nc2n1)CCSC3.
What is the InChIKey of 12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine?
The InChIKey is CHMJZMFFHDCMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c12-4-10-13-5-7-3-8-6-16-2-1-9(8)14-11(7)15-10/h3,5H,1-2,4,6,12H2.
What are the key properties of 12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine?
12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine has a molecular weight of 232.31 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,6,8-pentaen-5-ylmethanamine is sourced from PubChem (CID 96598678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).