N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide

C14H19N3O3S — CID 21212746

IUPACN-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide
SMILESCOCCCNC(=O)C(=O)N/N=C/c1ccc(SC)cc1
InChIInChI=1S/C14H19N3O3S/c1-20-9-3-8-15-13(18)14(19)17-16-10-11-4-6-12(21-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,15,18)(H,17,19)/b16-10+
InChIKeyXWHJTTNKCSAUAD-MHWRWJLKSA-N
MW309.39 g/mol
LogP1.01
Rot. Bonds7

About N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide

N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide (PubChem CID 21212746) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide
PubChem CID21212746
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide
SMILESCOCCCNC(=O)C(=O)N/N=C/c1ccc(SC)cc1
InChIInChI=1S/C14H19N3O3S/c1-20-9-3-8-15-13(18)14(19)17-16-10-11-4-6-12(21-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,15,18)(H,17,19)/b16-10+
InChIKeyXWHJTTNKCSAUAD-MHWRWJLKSA-N
XLogP1.01
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]oxamide
CID 40558004
N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 6369097
N-(3-methoxypropyl)-N'-[(E)-(4-methylphenyl)methylideneamino]oxamide
CID 46741726
N'-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 6368334
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-methoxypropyl)oxamide
CID 135756952
N'-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-N-(3-methoxypropyl)oxamide
CID 137022001
N,N'-bis[(4-methylsulfanylphenyl)methylideneamino]pentanediamide
CID 4990030
4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 8989446
N-(2-methoxyethyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988888
1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 2803675
N'-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methoxypropyl)oxamide
CID 137022000
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126175219

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide?
The IUPAC name of N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide (CID 21212746) is N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide?
The canonical SMILES for N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide is COCCCNC(=O)C(=O)N/N=C/c1ccc(SC)cc1.
What is the InChIKey of N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide?
The InChIKey is XWHJTTNKCSAUAD-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-20-9-3-8-15-13(18)14(19)17-16-10-11-4-6-12(21-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,15,18)(H,17,19)/b16-10+.
What are the key properties of N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide?
N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide has a molecular weight of 309.39 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide is sourced from PubChem (CID 21212746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).