7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione

C20H15N5OS — CID 54672309

IUPAC7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione
SMILESCOc1ccc(-c2cc3cc(-c4ccccc4)nn3c3n[nH]c(=S)n23)cc1
InChIInChI=1S/C20H15N5OS/c1-26-16-9-7-14(8-10-16)18-12-15-11-17(13-5-3-2-4-6-13)23-25(15)19-21-22-20(27)24(18)19/h2-12H,1H3,(H,22,27)
InChIKeyWPNIXZCUWBQPCS-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.38
Rot. Bonds3

About 7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione

7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione (PubChem CID 54672309) has the molecular formula C20H15N5OS and a molecular weight of 373.44 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione
PubChem CID54672309
Molecular FormulaC20H15N5OS
Molecular Weight373.44 g/mol
Exact Mass373.10
IUPAC Name7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione
SMILESCOc1ccc(-c2cc3cc(-c4ccccc4)nn3c3n[nH]c(=S)n23)cc1
InChIInChI=1S/C20H15N5OS/c1-26-16-9-7-14(8-10-16)18-12-15-11-17(13-5-3-2-4-6-13)23-25(15)19-21-22-20(27)24(18)19/h2-12H,1H3,(H,22,27)
InChIKeyWPNIXZCUWBQPCS-UHFFFAOYSA-N
XLogP4.38
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione with MolForge

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Related Compounds

3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 16742301
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
2,3-bis(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazole
CID 118710916
3-(4-methoxyphenyl)-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 16751865
2,5,7-triphenylpyrazolo[1,5-a]pyridine
CID 12773469
2-(4-methoxyphenyl)-4,6-diphenylpyrimidine
CID 12706669
5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline
CID 71723863
3-(4-methoxyphenyl)-4-phenyl-1H-pyridazin-6-one
CID 18759983
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 949684
3-(4-methoxyphenyl)-5-phenyl-1H-pyrazolo[3,4-c]pyridazine
CID 15040788
4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6859273
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione?
The IUPAC name of 7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione (CID 54672309) is 7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione.
What is the SMILES notation for 7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione?
The canonical SMILES for 7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione is COc1ccc(-c2cc3cc(-c4ccccc4)nn3c3n[nH]c(=S)n23)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione?
The InChIKey is WPNIXZCUWBQPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5OS/c1-26-16-9-7-14(8-10-16)18-12-15-11-17(13-5-3-2-4-6-13)23-25(15)19-21-22-20(27)24(18)19/h2-12H,1H3,(H,22,27).
What are the key properties of 7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione?
7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione has a molecular weight of 373.44 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-11-phenyl-1,3,4,6,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione is sourced from PubChem (CID 54672309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).