8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C20H18N4S — CID 1472730

IUPAC8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCc1ccc(-c2nc3sc4c(N)ncnc4c3c3c2CCCC3)cc1
InChIInChI=1S/C20H18N4S/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15-17-18(25-20(15)24-16)19(21)23-10-22-17/h6-10H,2-5H2,1H3,(H2,21,22,23)
InChIKeyMSEDWRXIACSXOL-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.68
Rot. Bonds1

About 8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 1472730) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

Compound Name8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID1472730
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCc1ccc(-c2nc3sc4c(N)ncnc4c3c3c2CCCC3)cc1
InChIInChI=1S/C20H18N4S/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15-17-18(25-20(15)24-16)19(21)23-10-22-17/h6-10H,2-5H2,1H3,(H2,21,22,23)
InChIKeyMSEDWRXIACSXOL-UHFFFAOYSA-N
XLogP4.68
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The IUPAC name of 8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 1472730) is 8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.
What is the SMILES notation for 8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The canonical SMILES for 8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is Cc1ccc(-c2nc3sc4c(N)ncnc4c3c3c2CCCC3)cc1.
What is the InChIKey of 8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The InChIKey is MSEDWRXIACSXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15-17-18(25-20(15)24-16)19(21)23-10-22-17/h6-10H,2-5H2,1H3,(H2,21,22,23).
What are the key properties of 8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 346.46 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 1472730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).