(2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione

C14H19NS2 — CID 134514904

IUPAC(2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione
SMILESC/C=c1/sc(C)c(/C=C\CNC)c(=S)/c1=C/C
InChIInChI=1S/C14H19NS2/c1-5-11-13(6-2)17-10(3)12(14(11)16)8-7-9-15-4/h5-8,15H,9H2,1-4H3/b8-7-,11-5+,13-6+
InChIKeyYPVAGPPXMYFRLD-SFOXGDPUSA-N
MW265.45 g/mol
LogP2.62
Rot. Bonds3

About (2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione

(2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione (PubChem CID 134514904) has the molecular formula C14H19NS2 and a molecular weight of 265.45 g/mol. Its IUPAC name is (2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione.

Molecular Properties

Compound Name(2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione
PubChem CID134514904
Molecular FormulaC14H19NS2
Molecular Weight265.45 g/mol
Exact Mass265.10
IUPAC Name(2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione
SMILESC/C=c1/sc(C)c(/C=C\CNC)c(=S)/c1=C/C
InChIInChI=1S/C14H19NS2/c1-5-11-13(6-2)17-10(3)12(14(11)16)8-7-9-15-4/h5-8,15H,9H2,1-4H3/b8-7-,11-5+,13-6+
InChIKeyYPVAGPPXMYFRLD-SFOXGDPUSA-N
XLogP2.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione?
The IUPAC name of (2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione (CID 134514904) is (2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione.
What is the SMILES notation for (2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione?
The canonical SMILES for (2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione is C/C=c1/sc(C)c(/C=C\CNC)c(=S)/c1=C/C.
What is the InChIKey of (2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione?
The InChIKey is YPVAGPPXMYFRLD-SFOXGDPUSA-N. The full InChI is InChI=1S/C14H19NS2/c1-5-11-13(6-2)17-10(3)12(14(11)16)8-7-9-15-4/h5-8,15H,9H2,1-4H3/b8-7-,11-5+,13-6+.
What are the key properties of (2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione?
(2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione has a molecular weight of 265.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2,3-di(ethylidene)-6-methyl-5-[(Z)-3-(methylamino)prop-1-enyl]thiopyran-4-thione is sourced from PubChem (CID 134514904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).