1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine

C17H16N2S — CID 170257098

IUPAC1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine
SMILESC=C=C/C1=C(\C=N\C)C/C=c2/ccnc/c2=C/C(=C)S1
InChIInChI=1S/C17H16N2S/c1-4-5-17-15(11-18-3)7-6-14-8-9-19-12-16(14)10-13(2)20-17/h5-6,8-12H,1-2,7H2,3H3/b14-6-,16-10-,17-15+,18-11+
InChIKeyGFBZNBYUNJBEBN-GOJSRZGUSA-N
MW280.40 g/mol
LogP2.59
Rot. Bonds2

About 1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine

1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine (PubChem CID 170257098) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine
PubChem CID170257098
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine
SMILESC=C=C/C1=C(\C=N\C)C/C=c2/ccnc/c2=C/C(=C)S1
InChIInChI=1S/C17H16N2S/c1-4-5-17-15(11-18-3)7-6-14-8-9-19-12-16(14)10-13(2)20-17/h5-6,8-12H,1-2,7H2,3H3/b14-6-,16-10-,17-15+,18-11+
InChIKeyGFBZNBYUNJBEBN-GOJSRZGUSA-N
XLogP2.59
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine?
The IUPAC name of 1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine (CID 170257098) is 1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine.
What is the SMILES notation for 1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine?
The canonical SMILES for 1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine is C=C=C/C1=C(\C=N\C)C/C=c2/ccnc/c2=C/C(=C)S1.
What is the InChIKey of 1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine?
The InChIKey is GFBZNBYUNJBEBN-GOJSRZGUSA-N. The full InChI is InChI=1S/C17H16N2S/c1-4-5-17-15(11-18-3)7-6-14-8-9-19-12-16(14)10-13(2)20-17/h5-6,8-12H,1-2,7H2,3H3/b14-6-,16-10-,17-15+,18-11+.
What are the key properties of 1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine?
1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine has a molecular weight of 280.40 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine is sourced from PubChem (CID 170257098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).