8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione

C17H18N4OS2 — CID 1325691

IUPAC8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione
SMILESS=c1nc[nH]c2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIInChI=1S/C17H18N4OS2/c23-16-14-13(18-9-19-16)12-10-3-1-2-4-11(10)15(20-17(12)24-14)21-5-7-22-8-6-21/h9H,1-8H2,(H,18,19,23)
InChIKeyKVVASTRPZBEADU-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.62
Rot. Bonds1

About 8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione

8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione (PubChem CID 1325691) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione.

Molecular Properties

Compound Name8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione
PubChem CID1325691
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione
SMILESS=c1nc[nH]c2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIInChI=1S/C17H18N4OS2/c23-16-14-13(18-9-19-16)12-10-3-1-2-4-11(10)15(20-17(12)24-14)21-5-7-22-8-6-21/h9H,1-8H2,(H,18,19,23)
InChIKeyKVVASTRPZBEADU-UHFFFAOYSA-N
XLogP3.62
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione?
The IUPAC name of 8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione (CID 1325691) is 8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione.
What is the SMILES notation for 8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione?
The canonical SMILES for 8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione is S=c1nc[nH]c2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3.
What is the InChIKey of 8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione?
The InChIKey is KVVASTRPZBEADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c23-16-14-13(18-9-19-16)12-10-3-1-2-4-11(10)15(20-17(12)24-14)21-5-7-22-8-6-21/h9H,1-8H2,(H,18,19,23).
What are the key properties of 8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione?
8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione has a molecular weight of 358.49 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione is sourced from PubChem (CID 1325691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).