N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine

C13H15NS — CID 134590822

IUPACN-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine
SMILESC=N/C1=C(\C=C/C)SC(=C)/C=C\C=C/C1
InChIInChI=1S/C13H15NS/c1-4-8-13-12(14-3)10-7-5-6-9-11(2)15-13/h4-9H,2-3,10H2,1H3/b7-5-,8-4-,9-6-,13-12+
InChIKeyMHKNEYKXJSBDFW-NIUQMXKDSA-N
MW217.34 g/mol
LogP4.24
Rot. Bonds2

About N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine

N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine (PubChem CID 134590822) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine.

Molecular Properties

Compound NameN-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine
PubChem CID134590822
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC NameN-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine
SMILESC=N/C1=C(\C=C/C)SC(=C)/C=C\C=C/C1
InChIInChI=1S/C13H15NS/c1-4-8-13-12(14-3)10-7-5-6-9-11(2)15-13/h4-9H,2-3,10H2,1H3/b7-5-,8-4-,9-6-,13-12+
InChIKeyMHKNEYKXJSBDFW-NIUQMXKDSA-N
XLogP4.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine?
The IUPAC name of N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine (CID 134590822) is N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine.
What is the SMILES notation for N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine?
The canonical SMILES for N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine is C=N/C1=C(\C=C/C)SC(=C)/C=C\C=C/C1.
What is the InChIKey of N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine?
The InChIKey is MHKNEYKXJSBDFW-NIUQMXKDSA-N. The full InChI is InChI=1S/C13H15NS/c1-4-8-13-12(14-3)10-7-5-6-9-11(2)15-13/h4-9H,2-3,10H2,1H3/b7-5-,8-4-,9-6-,13-12+.
What are the key properties of N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine?
N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine has a molecular weight of 217.34 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine is sourced from PubChem (CID 134590822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).