N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C16H18N4O2S — CID 136632205

IUPACN-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCc1c(C)nc(SCC(=O)N/N=C/c2ccccc2)[nH]c1=O
InChIInChI=1S/C16H18N4O2S/c1-3-13-11(2)18-16(19-15(13)22)23-10-14(21)20-17-9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,20,21)(H,18,19,22)/b17-9+
InChIKeyPRKCFOSCZODBED-RQZCQDPDSA-N
MW330.41 g/mol
LogP1.88
Rot. Bonds6

About N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 136632205) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID136632205
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCc1c(C)nc(SCC(=O)N/N=C/c2ccccc2)[nH]c1=O
InChIInChI=1S/C16H18N4O2S/c1-3-13-11(2)18-16(19-15(13)22)23-10-14(21)20-17-9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,20,21)(H,18,19,22)/b17-9+
InChIKeyPRKCFOSCZODBED-RQZCQDPDSA-N
XLogP1.88
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135439186
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 135538144
N-[(E)-benzylideneamino]-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 15576724
methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135438244
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylphenyl)acetamide
CID 135593095
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135492064
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
N-(3-chlorophenyl)-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561961
2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 135538797
2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 2223696
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135450709
N-(2,6-diethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135667120

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 136632205) is N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCc1c(C)nc(SCC(=O)N/N=C/c2ccccc2)[nH]c1=O.
What is the InChIKey of N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is PRKCFOSCZODBED-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-3-13-11(2)18-16(19-15(13)22)23-10-14(21)20-17-9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,20,21)(H,18,19,22)/b17-9+.
What are the key properties of N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 330.41 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 136632205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).