[(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate

C14H24N2S4 — CID 12734535

IUPAC[(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S/C=C/C=C/SC(=S)N(CC)CC
InChIInChI=1S/C14H24N2S4/c1-5-15(6-2)13(17)19-11-9-10-12-20-14(18)16(7-3)8-4/h9-12H,5-8H2,1-4H3/b11-9+,12-10+
InChIKeySYCMIYVPLDPSBY-WGDLNXRISA-N
MW348.63 g/mol
LogP4.73
Rot. Bonds7

About [(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate

[(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate (PubChem CID 12734535) has the molecular formula C14H24N2S4 and a molecular weight of 348.63 g/mol. Its IUPAC name is [(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate
PubChem CID12734535
Molecular FormulaC14H24N2S4
Molecular Weight348.63 g/mol
Exact Mass348.08
IUPAC Name[(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S/C=C/C=C/SC(=S)N(CC)CC
InChIInChI=1S/C14H24N2S4/c1-5-15(6-2)13(17)19-11-9-10-12-20-14(18)16(7-3)8-4/h9-12H,5-8H2,1-4H3/b11-9+,12-10+
InChIKeySYCMIYVPLDPSBY-WGDLNXRISA-N
XLogP4.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate (CID 12734535) is [(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S/C=C/C=C/SC(=S)N(CC)CC.
What is the InChIKey of [(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate?
The InChIKey is SYCMIYVPLDPSBY-WGDLNXRISA-N. The full InChI is InChI=1S/C14H24N2S4/c1-5-15(6-2)13(17)19-11-9-10-12-20-14(18)16(7-3)8-4/h9-12H,5-8H2,1-4H3/b11-9+,12-10+.
What are the key properties of [(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate?
[(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate has a molecular weight of 348.63 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-(diethylcarbamothioylsulfanyl)buta-1,3-dienyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 12734535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).