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

C15H18N4O2S — CID 135830730

IUPAC1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC[C@H](C)n1c(O)c(/C=N/Nc2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C15H18N4O2S/c1-3-10(2)19-14(21)12(13(20)17-15(19)22)9-16-18-11-7-5-4-6-8-11/h4-10,18,21H,3H2,1-2H3,(H,17,20,22)/b16-9+/t10-/m0/s1
InChIKeyXEKRZNSFMBRTQC-JSJZUPIVSA-N
MW318.40 g/mol
LogP3.03
Rot. Bonds5

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

1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135830730) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135830730
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC[C@H](C)n1c(O)c(/C=N/Nc2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C15H18N4O2S/c1-3-10(2)19-14(21)12(13(20)17-15(19)22)9-16-18-11-7-5-4-6-8-11/h4-10,18,21H,3H2,1-2H3,(H,17,20,22)/b16-9+/t10-/m0/s1
InChIKeyXEKRZNSFMBRTQC-JSJZUPIVSA-N
XLogP3.03
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-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
5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 3484989
1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135830716
N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 136915592
1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4615616
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3733071
1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 938429
ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
CID 3903802
6-hydroxy-5-[(Z)-(phenylhydrazinylidene)methyl]-1H-pyrimidine-2,4-dione
CID 135455301
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
N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide
CID 135469819

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one (CID 135830730) is 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one is CC[C@H](C)n1c(O)c(/C=N/Nc2ccccc2)c(=O)[nH]c1=S.
What is the InChIKey of 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XEKRZNSFMBRTQC-JSJZUPIVSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-3-10(2)19-14(21)12(13(20)17-15(19)22)9-16-18-11-7-5-4-6-8-11/h4-10,18,21H,3H2,1-2H3,(H,17,20,22)/b16-9+/t10-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 318.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135830730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).