3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C18H14N2S — CID 59941581

IUPAC3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESCn1c2ccccc2c2sc3c4ccccc4n(C)c3c21
InChIInChI=1S/C18H14N2S/c1-19-13-9-5-3-7-11(13)17-15(19)16-18(21-17)12-8-4-6-10-14(12)20(16)2/h3-10H,1-2H3
InChIKeyLLYRMKLIJZOADM-UHFFFAOYSA-N
MW290.39 g/mol
LogP5.04
Rot. Bonds

About 3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 59941581) has the molecular formula C18H14N2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

Compound Name3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
PubChem CID59941581
Molecular FormulaC18H14N2S
Molecular Weight290.39 g/mol
Exact Mass290.09
IUPAC Name3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESCn1c2ccccc2c2sc3c4ccccc4n(C)c3c21
InChIInChI=1S/C18H14N2S/c1-19-13-9-5-3-7-11(13)17-15(19)16-18(21-17)12-8-4-6-10-14(12)20(16)2/h3-10H,1-2H3
InChIKeyLLYRMKLIJZOADM-UHFFFAOYSA-N
XLogP5.04
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The IUPAC name of 3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 59941581) is 3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.
What is the SMILES notation for 3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The canonical SMILES for 3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is Cn1c2ccccc2c2sc3c4ccccc4n(C)c3c21.
What is the InChIKey of 3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The InChIKey is LLYRMKLIJZOADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S/c1-19-13-9-5-3-7-11(13)17-15(19)16-18(21-17)12-8-4-6-10-14(12)20(16)2/h3-10H,1-2H3.
What are the key properties of 3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 290.39 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 59941581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).