16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine

C13H12N4S — CID 25190903

IUPAC16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine
SMILESCc1c2c(nc3sc4c(N)ncnc4c13)CCC2
InChIInChI=1S/C13H12N4S/c1-6-7-3-2-4-8(7)17-13-9(6)10-11(18-13)12(14)16-5-15-10/h5H,2-4H2,1H3,(H2,14,15,16)
InChIKeyKDVNYSFYFJOXEX-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.62
Rot. Bonds

About 16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine

16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine (PubChem CID 25190903) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine.

Molecular Properties

Compound Name16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine
PubChem CID25190903
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine
SMILESCc1c2c(nc3sc4c(N)ncnc4c13)CCC2
InChIInChI=1S/C13H12N4S/c1-6-7-3-2-4-8(7)17-13-9(6)10-11(18-13)12(14)16-5-15-10/h5H,2-4H2,1H3,(H2,14,15,16)
InChIKeyKDVNYSFYFJOXEX-UHFFFAOYSA-N
XLogP2.62
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine?
The IUPAC name of 16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine (CID 25190903) is 16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine.
What is the SMILES notation for 16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine?
The canonical SMILES for 16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine is Cc1c2c(nc3sc4c(N)ncnc4c13)CCC2.
What is the InChIKey of 16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine?
The InChIKey is KDVNYSFYFJOXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-6-7-3-2-4-8(7)17-13-9(6)10-11(18-13)12(14)16-5-15-10/h5H,2-4H2,1H3,(H2,14,15,16).
What are the key properties of 16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine?
16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine has a molecular weight of 256.33 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-amine is sourced from PubChem (CID 25190903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).