12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C13H14N4S — CID 25190900

IUPAC12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIInChI=1S/C13H14N4S/c1-4-8-6(2)9-10-11(12(14)16-5-15-10)18-13(9)17-7(8)3/h5H,4H2,1-3H3,(H2,14,15,16)
InChIKeyYBUNMPDOPJOUFZ-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.00
Rot. Bonds1

About 12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 25190900) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound Name12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID25190900
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIInChI=1S/C13H14N4S/c1-4-8-6(2)9-10-11(12(14)16-5-15-10)18-13(9)17-7(8)3/h5H,4H2,1-3H3,(H2,14,15,16)
InChIKeyYBUNMPDOPJOUFZ-UHFFFAOYSA-N
XLogP3.00
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of 12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 25190900) is 12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for 12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for 12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is CCc1c(C)nc2sc3c(N)ncnc3c2c1C.
What is the InChIKey of 12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is YBUNMPDOPJOUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-4-8-6(2)9-10-11(12(14)16-5-15-10)18-13(9)17-7(8)3/h5H,4H2,1-3H3,(H2,14,15,16).
What are the key properties of 12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 258.35 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 25190900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).