4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine

C16H16N6S — CID 25263285

IUPAC4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine
SMILESCNc1nc2sc(NCc3ccccc3)nc2c2c1ncn2C
InChIInChI=1S/C16H16N6S/c1-17-14-11-13(22(2)9-19-11)12-15(21-14)23-16(20-12)18-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyXFIVFKDLJZTDDV-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.23
Rot. Bonds4

About 4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine

4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine (PubChem CID 25263285) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine.

Molecular Properties

Compound Name4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine
PubChem CID25263285
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine
SMILESCNc1nc2sc(NCc3ccccc3)nc2c2c1ncn2C
InChIInChI=1S/C16H16N6S/c1-17-14-11-13(22(2)9-19-11)12-15(21-14)23-16(20-12)18-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyXFIVFKDLJZTDDV-UHFFFAOYSA-N
XLogP3.23
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine?
The IUPAC name of 4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine (CID 25263285) is 4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine.
What is the SMILES notation for 4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine?
The canonical SMILES for 4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine is CNc1nc2sc(NCc3ccccc3)nc2c2c1ncn2C.
What is the InChIKey of 4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine?
The InChIKey is XFIVFKDLJZTDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6S/c1-17-14-11-13(22(2)9-19-11)12-15(21-14)23-16(20-12)18-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,21)(H,18,20).
What are the key properties of 4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine?
4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine has a molecular weight of 324.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine is sourced from PubChem (CID 25263285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).