10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione

C13H10N6OS — CID 3072263

IUPAC10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione
SMILESCOc1ccc(-n2cnn3c(=S)c4cn[nH]c4nc23)cc1
InChIInChI=1S/C13H10N6OS/c1-20-9-4-2-8(3-5-9)18-7-15-19-12(21)10-6-14-17-11(10)16-13(18)19/h2-7H,1H3,(H,14,17)
InChIKeyQMKLTYOWSWWWPN-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.13
Rot. Bonds2

About 10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione

10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione (PubChem CID 3072263) has the molecular formula C13H10N6OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione.

Molecular Properties

Compound Name10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione
PubChem CID3072263
Molecular FormulaC13H10N6OS
Molecular Weight298.33 g/mol
Exact Mass298.06
IUPAC Name10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione
SMILESCOc1ccc(-n2cnn3c(=S)c4cn[nH]c4nc23)cc1
InChIInChI=1S/C13H10N6OS/c1-20-9-4-2-8(3-5-9)18-7-15-19-12(21)10-6-14-17-11(10)16-13(18)19/h2-7H,1H3,(H,14,17)
InChIKeyQMKLTYOWSWWWPN-UHFFFAOYSA-N
XLogP2.13
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione 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 10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione?
The IUPAC name of 10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione (CID 3072263) is 10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione.
What is the SMILES notation for 10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione?
The canonical SMILES for 10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione is COc1ccc(-n2cnn3c(=S)c4cn[nH]c4nc23)cc1.
What is the InChIKey of 10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione?
The InChIKey is QMKLTYOWSWWWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6OS/c1-20-9-4-2-8(3-5-9)18-7-15-19-12(21)10-6-14-17-11(10)16-13(18)19/h2-7H,1H3,(H,14,17).
What are the key properties of 10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione?
10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione has a molecular weight of 298.33 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione is sourced from PubChem (CID 3072263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).