5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene

C19H23N3OS2 — CID 1214033

IUPAC5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
SMILESCC(C)CCOc1ncnc2c1sc1nc3c(cc12)CSC(C)(C)C3
InChIInChI=1S/C19H23N3OS2/c1-11(2)5-6-23-17-16-15(20-10-21-17)13-7-12-9-24-19(3,4)8-14(12)22-18(13)25-16/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeyQNCIZHGCKBHKOZ-UHFFFAOYSA-N
MW373.55 g/mol
LogP5.23
Rot. Bonds4

About 5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene

5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene (PubChem CID 1214033) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene.

Molecular Properties

Compound Name5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
PubChem CID1214033
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
SMILESCC(C)CCOc1ncnc2c1sc1nc3c(cc12)CSC(C)(C)C3
InChIInChI=1S/C19H23N3OS2/c1-11(2)5-6-23-17-16-15(20-10-21-17)13-7-12-9-24-19(3,4)8-14(12)22-18(13)25-16/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeyQNCIZHGCKBHKOZ-UHFFFAOYSA-N
XLogP5.23
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene 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 5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
The IUPAC name of 5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene (CID 1214033) is 5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene.
What is the SMILES notation for 5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
The canonical SMILES for 5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene is CC(C)CCOc1ncnc2c1sc1nc3c(cc12)CSC(C)(C)C3.
What is the InChIKey of 5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
The InChIKey is QNCIZHGCKBHKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS2/c1-11(2)5-6-23-17-16-15(20-10-21-17)13-7-12-9-24-19(3,4)8-14(12)22-18(13)25-16/h7,10-11H,5-6,8-9H2,1-4H3.
What are the key properties of 5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene has a molecular weight of 373.55 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-15-(3-methylbutoxy)-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene is sourced from PubChem (CID 1214033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).