N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide

C18H21N5O4S — CID 135538404

IUPACN'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide
SMILESCCn1c(O)c(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)c(=O)n(CC)c1=S
InChIInChI=1S/C18H21N5O4S/c1-4-22-16(26)13(17(27)23(5-2)18(22)28)10-19-21-15(25)14(24)20-12-8-6-11(3)7-9-12/h6-10,26H,4-5H2,1-3H3,(H,20,24)(H,21,25)/b19-10+
InChIKeyNIOGGONHKPHQOP-VXLYETTFSA-N
MW403.46 g/mol
LogP1.52
Rot. Bonds5

About N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide

N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide (PubChem CID 135538404) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide
PubChem CID135538404
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC NameN'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide
SMILESCCn1c(O)c(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)c(=O)n(CC)c1=S
InChIInChI=1S/C18H21N5O4S/c1-4-22-16(26)13(17(27)23(5-2)18(22)28)10-19-21-15(25)14(24)20-12-8-6-11(3)7-9-12/h6-10,26H,4-5H2,1-3H3,(H,20,24)(H,21,25)/b19-10+
InChIKeyNIOGGONHKPHQOP-VXLYETTFSA-N
XLogP1.52
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N-(4-methylphenyl)-N'-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]oxamide
CID 9155826
N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 136739213
N-(4-methylphenyl)-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide
CID 9156025
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8932141
N-phenyl-N'-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]oxamide
CID 6288830
N-phenyl-N'-[(2,4,6-trimethylphenyl)methylideneamino]oxamide
CID 5164860
N-(4-butylphenyl)-N'-[(Z)-(4-methylphenyl)methylideneamino]oxamide
CID 6068276
4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 3825243
N'-[(Z)-(4-methylphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8896208
N'-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 135574727
N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179636
[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6287750

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide?
The IUPAC name of N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide (CID 135538404) is N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide.
What is the SMILES notation for N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide?
The canonical SMILES for N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide is CCn1c(O)c(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)c(=O)n(CC)c1=S.
What is the InChIKey of N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide?
The InChIKey is NIOGGONHKPHQOP-VXLYETTFSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-4-22-16(26)13(17(27)23(5-2)18(22)28)10-19-21-15(25)14(24)20-12-8-6-11(3)7-9-12/h6-10,26H,4-5H2,1-3H3,(H,20,24)(H,21,25)/b19-10+.
What are the key properties of N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide?
N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide has a molecular weight of 403.46 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide is sourced from PubChem (CID 135538404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).