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

C14H21N3O2S2 — CID 155704774

IUPAC2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde
SMILESCCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCC=O
InChIInChI=1S/C14H21N3O2S2/c1-5-6-7-11(21-9-8-18)15-12-10(2)16(3)14(19)17(4)13(12)20/h7-8,15H,5-6,9H2,1-4H3/b11-7-
InChIKeyVSPYASIYOYMRPD-XFFZJAGNSA-N
MW327.48 g/mol
LogP2.75
Rot. Bonds7

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

2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde (PubChem CID 155704774) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde.

Molecular Properties

Compound Name2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde
PubChem CID155704774
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde
SMILESCCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCC=O
InChIInChI=1S/C14H21N3O2S2/c1-5-6-7-11(21-9-8-18)15-12-10(2)16(3)14(19)17(4)13(12)20/h7-8,15H,5-6,9H2,1-4H3/b11-7-
InChIKeyVSPYASIYOYMRPD-XFFZJAGNSA-N
XLogP2.75
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde?
The IUPAC name of 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde (CID 155704774) is 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde.
What is the SMILES notation for 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde?
The canonical SMILES for 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde is CCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCC=O.
What is the InChIKey of 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde?
The InChIKey is VSPYASIYOYMRPD-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-5-6-7-11(21-9-8-18)15-12-10(2)16(3)14(19)17(4)13(12)20/h7-8,15H,5-6,9H2,1-4H3/b11-7-.
What are the key properties of 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde?
2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde has a molecular weight of 327.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde is sourced from PubChem (CID 155704774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).