5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C15H18N4O2S — CID 3484989

IUPAC5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCC(C)n1c(O)c(/C=N/c2cccc(N)c2)c(=O)[nH]c1=S
InChIInChI=1S/C15H18N4O2S/c1-3-9(2)19-14(21)12(13(20)18-15(19)22)8-17-11-6-4-5-10(16)7-11/h4-9,21H,3,16H2,1-2H3,(H,18,20,22)/b17-8+
InChIKeyNLTITNGMEFYTNK-CAOOACKPSA-N
MW318.40 g/mol
LogP2.92
Rot. Bonds4

About 5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 3484989) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID3484989
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCC(C)n1c(O)c(/C=N/c2cccc(N)c2)c(=O)[nH]c1=S
InChIInChI=1S/C15H18N4O2S/c1-3-9(2)19-14(21)12(13(20)18-15(19)22)8-17-11-6-4-5-10(16)7-11/h4-9,21H,3,16H2,1-2H3,(H,18,20,22)/b17-8+
InChIKeyNLTITNGMEFYTNK-CAOOACKPSA-N
XLogP2.92
TPSA96.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4615616
5-[(2-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 3820624
1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135830730
5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1397372
N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 136915592
1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135830716
6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784234
5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135784170
6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
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
6-hydroxy-5-[(3-methylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2840891
6-hydroxy-1-methyl-5-(phenyliminomethyl)pyrimidine-2,4-dione
CID 135703589

Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 3484989) is 5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCC(C)n1c(O)c(/C=N/c2cccc(N)c2)c(=O)[nH]c1=S.
What is the InChIKey of 5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is NLTITNGMEFYTNK-CAOOACKPSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-3-9(2)19-14(21)12(13(20)18-15(19)22)8-17-11-6-4-5-10(16)7-11/h4-9,21H,3,16H2,1-2H3,(H,18,20,22)/b17-8+.
What are the key properties of 5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 318.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3484989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).