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

C17H19N3OS2 — CID 936876

IUPAC5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESCCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O
InChIInChI=1S/C17H19N3OS2/c1-4-5-20-9-18-13-11-6-10-8-22-17(2,3)7-12(10)19-15(11)23-14(13)16(20)21/h6,9H,4-5,7-8H2,1-3H3
InChIKeyCWYYNIAJZUWKJP-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.98
Rot. Bonds2

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

5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (PubChem CID 936876) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
PubChem CID936876
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESCCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O
InChIInChI=1S/C17H19N3OS2/c1-4-5-20-9-18-13-11-6-10-8-22-17(2,3)7-12(10)19-15(11)23-14(13)16(20)21/h6,9H,4-5,7-8H2,1-3H3
InChIKeyCWYYNIAJZUWKJP-UHFFFAOYSA-N
XLogP3.98
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The IUPAC name of 5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (CID 936876) is 5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.
What is the SMILES notation for 5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The canonical SMILES for 5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is CCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O.
What is the InChIKey of 5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The InChIKey is CWYYNIAJZUWKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-4-5-20-9-18-13-11-6-10-8-22-17(2,3)7-12(10)19-15(11)23-14(13)16(20)21/h6,9H,4-5,7-8H2,1-3H3.
What are the key properties of 5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one has a molecular weight of 345.49 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is sourced from PubChem (CID 936876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).