ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde

C19H35N3O3S2 — CID 155704773

IUPACethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde
SMILESCC.CCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCC=O.CCOC
InChIInChI=1S/C14H21N3O2S2.C3H8O.C2H6/c1-5-6-7-11(21-9-8-18)15-12-10(2)16(3)14(19)17(4)13(12)20;1-3-4-2;1-2/h7-8,15H,5-6,9H2,1-4H3;3H2,1-2H3;1-2H3/b11-7-;;
InChIKeyREAJIZCCXIBFDC-FJJKMGSJSA-N
MW417.64 g/mol
LogP4.43
Rot. Bonds8

About ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde

ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde (PubChem CID 155704773) has the molecular formula C19H35N3O3S2 and a molecular weight of 417.64 g/mol. Its IUPAC name is ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde.

Molecular Properties

Compound Nameethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde
PubChem CID155704773
Molecular FormulaC19H35N3O3S2
Molecular Weight417.64 g/mol
Exact Mass417.21
IUPAC Nameethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde
SMILESCC.CCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCC=O.CCOC
InChIInChI=1S/C14H21N3O2S2.C3H8O.C2H6/c1-5-6-7-11(21-9-8-18)15-12-10(2)16(3)14(19)17(4)13(12)20;1-3-4-2;1-2/h7-8,15H,5-6,9H2,1-4H3;3H2,1-2H3;1-2H3/b11-7-;;
InChIKeyREAJIZCCXIBFDC-FJJKMGSJSA-N
XLogP4.43
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde?
The IUPAC name of ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde (CID 155704773) is ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde.
What is the SMILES notation for ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde?
The canonical SMILES for ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde is CC.CCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCC=O.CCOC.
What is the InChIKey of ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde?
The InChIKey is REAJIZCCXIBFDC-FJJKMGSJSA-N. The full InChI is InChI=1S/C14H21N3O2S2.C3H8O.C2H6/c1-5-6-7-11(21-9-8-18)15-12-10(2)16(3)14(19)17(4)13(12)20;1-3-4-2;1-2/h7-8,15H,5-6,9H2,1-4H3;3H2,1-2H3;1-2H3/b11-7-;;.
What are the key properties of ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde?
ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde has a molecular weight of 417.64 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde is sourced from PubChem (CID 155704773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).