(4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene

C15H17NS — CID 144582764

IUPAC(4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene
SMILESC=C1/C=C\C/C=C\CNC2C=CC=CC(=C2)S1
InChIInChI=1S/C15H17NS/c1-13-8-4-2-3-7-11-16-14-9-5-6-10-15(12-14)17-13/h3-10,12,14,16H,1-2,11H2/b7-3-,8-4-
InChIKeyJECGQKJDIMMKEN-VHOZIDCHSA-N
MW243.38 g/mol
LogP3.72
Rot. Bonds

About (4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene

(4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene (PubChem CID 144582764) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is (4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene.

Molecular Properties

Compound Name(4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene
PubChem CID144582764
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name(4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene
SMILESC=C1/C=C\C/C=C\CNC2C=CC=CC(=C2)S1
InChIInChI=1S/C15H17NS/c1-13-8-4-2-3-7-11-16-14-9-5-6-10-15(12-14)17-13/h3-10,12,14,16H,1-2,11H2/b7-3-,8-4-
InChIKeyJECGQKJDIMMKEN-VHOZIDCHSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene with MolForge

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Related Compounds

4,5-dihydro-3aH-thieno[3,2-b]azepine
CID 21467132
N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine
CID 142301622

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene?
The IUPAC name of (4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene (CID 144582764) is (4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene.
What is the SMILES notation for (4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene?
The canonical SMILES for (4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene is C=C1/C=C\C/C=C\CNC2C=CC=CC(=C2)S1.
What is the InChIKey of (4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene?
The InChIKey is JECGQKJDIMMKEN-VHOZIDCHSA-N. The full InChI is InChI=1S/C15H17NS/c1-13-8-4-2-3-7-11-16-14-9-5-6-10-15(12-14)17-13/h3-10,12,14,16H,1-2,11H2/b7-3-,8-4-.
What are the key properties of (4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene?
(4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene has a molecular weight of 243.38 g/mol, XLogP of 3.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z)-3-methylidene-2-thia-10-azabicyclo[9.4.1]hexadeca-1(16),4,7,12,14-pentaene is sourced from PubChem (CID 144582764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).