5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione

C14H13N3O2S — CID 666925

IUPAC5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione
SMILESCC1(C)Cc2nc3oc4c(=S)nc[nH]c4c3cc2CO1
InChIInChI=1S/C14H13N3O2S/c1-14(2)4-9-7(5-18-14)3-8-10-11(19-12(8)17-9)13(20)16-6-15-10/h3,6H,4-5H2,1-2H3,(H,15,16,20)
InChIKeyVPFDECUXRHIGJJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.28
Rot. Bonds

About 5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione

5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione (PubChem CID 666925) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione.

Molecular Properties

Compound Name5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione
PubChem CID666925
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione
SMILESCC1(C)Cc2nc3oc4c(=S)nc[nH]c4c3cc2CO1
InChIInChI=1S/C14H13N3O2S/c1-14(2)4-9-7(5-18-14)3-8-10-11(19-12(8)17-9)13(20)16-6-15-10/h3,6H,4-5H2,1-2H3,(H,15,16,20)
InChIKeyVPFDECUXRHIGJJ-UHFFFAOYSA-N
XLogP3.28
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione?
The IUPAC name of 5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione (CID 666925) is 5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione.
What is the SMILES notation for 5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione?
The canonical SMILES for 5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione is CC1(C)Cc2nc3oc4c(=S)nc[nH]c4c3cc2CO1.
What is the InChIKey of 5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione?
The InChIKey is VPFDECUXRHIGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-14(2)4-9-7(5-18-14)3-8-10-11(19-12(8)17-9)13(20)16-6-15-10/h3,6H,4-5H2,1-2H3,(H,15,16,20).
What are the key properties of 5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione?
5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione has a molecular weight of 287.34 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione is sourced from PubChem (CID 666925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).