1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C15H27N5O2S — CID 135830716

IUPAC1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC[C@H](C)n1c(O)c(/C=N/NCCN(CC)CC)c(=O)[nH]c1=S
InChIInChI=1S/C15H27N5O2S/c1-5-11(4)20-14(22)12(13(21)18-15(20)23)10-17-16-8-9-19(6-2)7-3/h10-11,16,22H,5-9H2,1-4H3,(H,18,21,23)/b17-10+/t11-/m0/s1
InChIKeyZMVRVGKBZUTOLL-MUOOZZNISA-N
MW341.48 g/mol
LogP1.85
Rot. Bonds9

About 1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135830716) has the molecular formula C15H27N5O2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135830716
Molecular FormulaC15H27N5O2S
Molecular Weight341.48 g/mol
Exact Mass341.19
IUPAC Name1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC[C@H](C)n1c(O)c(/C=N/NCCN(CC)CC)c(=O)[nH]c1=S
InChIInChI=1S/C15H27N5O2S/c1-5-11(4)20-14(22)12(13(21)18-15(20)23)10-17-16-8-9-19(6-2)7-3/h10-11,16,22H,5-9H2,1-4H3,(H,18,21,23)/b17-10+/t11-/m0/s1
InChIKeyZMVRVGKBZUTOLL-MUOOZZNISA-N
XLogP1.85
TPSA85.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135830730
N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 136915592
1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 938429
1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3656484
5-[(2-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 3820624
1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135630361
1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4615616
ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
CID 3903802
5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3294563
N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide
CID 135440905
1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 3150881
3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 4978872

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135830716) is 1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CC[C@H](C)n1c(O)c(/C=N/NCCN(CC)CC)c(=O)[nH]c1=S.
What is the InChIKey of 1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ZMVRVGKBZUTOLL-MUOOZZNISA-N. The full InChI is InChI=1S/C15H27N5O2S/c1-5-11(4)20-14(22)12(13(21)18-15(20)23)10-17-16-8-9-19(6-2)7-3/h10-11,16,22H,5-9H2,1-4H3,(H,18,21,23)/b17-10+/t11-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 341.48 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135830716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).